CAS RN: 18051-60-0
CAS Name: N-phenylbutanethioamide
OPENEYE Name: N-phenylbutanethioamide
IUPAC Name: N-phenylbutanethioamide
SYSTEMATIC NAME: N-phenylbutanethioamide
MOLECULAR FORMULA: C10H13NS
MOLECULAR WEIGHT: 179.28192
SMILES: CCCC(=S)NC1=CC=CC=C1
Structure:
CAS RN: 6310-27-6
CAS Name: 3-[(4-chlorophenyl)thio]propanoate
OPENEYE Name: 3-(4-chlorophenyl)sulfanylpropanoate
IUPAC Name: 3-(4-chlorophenyl)sulfanylpropanoate
SYSTEMATIC NAME: 3-(4-chlorophenyl)sulfanylpropanoate
MOLECULAR FORMULA: C9H8ClO2S-
MOLECULAR WEIGHT: 215.67662
SMILES: C1=CC(=CC=C1SCCC(=O)[O-])Cl
Structure:
CAS RN: 3093-97-8
CAS Name: 6-fluoro-1H-indole-2-carboxylic acid
OPENEYE Name: 6-fluoro-1H-indole-2-carboxylic acid
IUPAC Name: 6-fluoro-1H-indole-2-carboxylic acid
SYSTEMATIC NAME: 6-fluoranyl-1H-indole-2-carboxylic acid
MOLECULAR FORMULA: C9H6FNO2
MOLECULAR WEIGHT: 179.147843
SMILES: C1=CC2=C(C=C1F)NC(=C2)C(=O)O
Structure:
CAS RN: 3224-68-8
CAS Name: N-(2-hydroxy-5-nitrophenyl)-3-phenyl-2-propenamide
OPENEYE Name: N-(2-hydroxy-5-nitro-phenyl)-3-phenyl-prop-2-enamide
IUPAC Name: N-(2-hydroxy-5-nitrophenyl)-3-phenylprop-2-enamide
SYSTEMATIC NAME: N-(5-nitro-2-oxidanyl-phenyl)-3-phenyl-prop-2-enamide
MOLECULAR FORMULA: C15H12N2O4
MOLECULAR WEIGHT: 284.26678
SMILES: C1=CC=C(C=C1)C=CC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])O
Structure:
CAS RN: 17551-80-3
CAS Name: N,N'-bis[3-(4-morpholinyl)propyl]ethanedithioamide
OPENEYE Name: N,N'-bis(3-morpholinopropyl)ethanedithioamide
IUPAC Name: N,N'-bis(3-morpholin-4-ylpropyl)ethanedithioamide
SYSTEMATIC NAME: N,N'-bis(3-morpholin-4-ylpropyl)ethanedithioamide
MOLECULAR FORMULA: C16H30N4O2S2
MOLECULAR WEIGHT: 374.565
SMILES: C1COCCN1CCCNC(=S)C(=S)NCCCN2CCOCC2
Structure:
CAS RN: 84460-41-3
CAS Name: 5-(hydroxymethyl)-3-(4-iodophenyl)-2-oxazolidinone
OPENEYE Name: 5-(hydroxymethyl)-3-(4-iodophenyl)oxazolidin-2-one
IUPAC Name: 5-(hydroxymethyl)-3-(4-iodophenyl)-1,3-oxazolidin-2-one
SYSTEMATIC NAME: 5-(hydroxymethyl)-3-(4-iodophenyl)-1,3-oxazolidin-2-one
MOLECULAR FORMULA: C10H10INO3
MOLECULAR WEIGHT: 319.09577
SMILES: C1C(OC(=O)N1C2=CC=C(C=C2)I)CO
Structure:
CAS RN: 32403-19-3
CAS Name: 1-(1-adamantyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
OPENEYE Name: 1-(1-adamantyl)-3-[(3-nitrophenyl)methyleneamino]thiourea
IUPAC Name: 1-(1-adamantyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
SYSTEMATIC NAME: 1-(1-adamantyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
MOLECULAR FORMULA: C18H22N4O2S
MOLECULAR WEIGHT: 358.45788
SMILES: C1C2CC3CC1CC(C2)(C3)NC(=S)NN=CC4=CC(=CC=C4)[N+](=O)[O-]
Structure:
CAS RN: 22019-45-0
CAS Name: 1-(2-aminophenyl)-3-butylthiourea
OPENEYE Name: 1-(2-aminophenyl)-3-butyl-thiourea
IUPAC Name: 1-(2-aminophenyl)-3-butylthiourea
SYSTEMATIC NAME: 1-(2-aminophenyl)-3-butyl-thiourea
MOLECULAR FORMULA: C11H17N3S
MOLECULAR WEIGHT: 223.33778
SMILES: CCCCNC(=S)NC1=CC=CC=C1N
Structure:
CAS RN: 153039-17-9
CAS Name: 2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]butanoic acid
OPENEYE Name: 4-(tert-butoxycarbonylamino)-2,2-dimethyl-butanoic acid
IUPAC Name: 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SYSTEMATIC NAME: 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
MOLECULAR FORMULA: C11H21NO4
MOLECULAR WEIGHT: 231.28874
SMILES: CC(C)(C)OC(=O)NCCC(C)(C)C(=O)O
Structure:
CAS RN: 174824-16-9
CAS Name: 2-bromo-3,5-bis(trifluoromethyl)aniline
OPENEYE Name: 2-bromo-3,5-bis(trifluoromethyl)aniline
IUPAC Name: 2-bromo-3,5-bis(trifluoromethyl)aniline
SYSTEMATIC NAME: 2-bromanyl-3,5-bis(trifluoromethyl)aniline
MOLECULAR FORMULA: C8H4BrF6N
MOLECULAR WEIGHT: 308.018479
SMILES: C1=C(C=C(C(=C1C(F)(F)F)Br)N)C(F)(F)F
Structure:
CAS RN: 24974-75-2
CAS Name: (2-nitrophenyl)methanesulfonyl chloride
OPENEYE Name: (2-nitrophenyl)methanesulfonyl chloride
IUPAC Name: (2-nitrophenyl)methanesulfonyl chloride
SYSTEMATIC NAME: (2-nitrophenyl)methanesulfonyl chloride
MOLECULAR FORMULA: C7H6ClNO4S
MOLECULAR WEIGHT: 235.64484
SMILES: C1=CC=C(C(=C1)CS(=O)(=O)Cl)[N+](=O)[O-]
Structure:
CAS RN: 76393-18-5
CAS Name: 1,3-dibromo-5-fluoro-2-isocyanatobenzene
OPENEYE Name: 1,3-dibromo-5-fluoro-2-isocyanato-benzene
IUPAC Name: 1,3-dibromo-5-fluoro-2-isocyanatobenzene
SYSTEMATIC NAME: 1,3-bis(bromanyl)-5-fluoranyl-2-isocyanato-benzene
MOLECULAR FORMULA: C7H2Br2FNO
MOLECULAR WEIGHT: 294.903283
SMILES: C1=C(C=C(C(=C1Br)N=C=O)Br)F
Structure:
CAS RN: 53355-25-2
CAS Name: 4-(2-furanyl)benzoic acid methyl ester
OPENEYE Name: methyl 4-(2-furyl)benzoate
IUPAC Name: methyl 4-(furan-2-yl)benzoate
SYSTEMATIC NAME: methyl 4-(furan-2-yl)benzoate
MOLECULAR FORMULA: C12H10O3
MOLECULAR WEIGHT: 202.206
SMILES: COC(=O)C1=CC=C(C=C1)C2=CC=CO2
Structure:
CAS RN: 159222-24-9
CAS Name: 2-[(1-methyl-2-benzimidazolyl)thio]acetate
OPENEYE Name: 2-(1-methylbenzimidazol-2-yl)sulfanylacetate
IUPAC Name: 2-(1-methylbenzimidazol-2-yl)sulfanylacetate
SYSTEMATIC NAME: 2-(1-methylbenzimidazol-2-yl)sulfanylethanoate
MOLECULAR FORMULA: C10H9N2O2S-
MOLECULAR WEIGHT: 221.25566
SMILES: CN1C2=CC=CC=C2N=C1SCC(=O)[O-]
Structure:
CAS RN: 13263-91-7
CAS Name: 3-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-7-thione
OPENEYE Name: 3-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-7-thione
IUPAC Name: 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-7-thione
SYSTEMATIC NAME: 3-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-7-thione
MOLECULAR FORMULA: C10H12N4O4S
MOLECULAR WEIGHT: 284.29168
SMILES: C1=NC(=S)C2=NNC(=C2N1)C3C(C(C(O3)CO)O)O
Structure:
CAS RN: 37154-84-0
CAS Name: 9-(1-pyrrolidinyl)-3H-purine-6-thione
OPENEYE Name: 9-pyrrolidin-1-yl-3H-purine-6-thione
IUPAC Name: 9-pyrrolidin-1-yl-3H-purine-6-thione
SYSTEMATIC NAME: 9-pyrrolidin-1-yl-3H-purine-6-thione
MOLECULAR FORMULA: C9H11N5S
MOLECULAR WEIGHT: 221.28214
SMILES: C1CCN(C1)N2C=NC3=C2NC=NC3=S
Structure:
CAS RN: 5937-38-2
CAS Name: N-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenoxy)acetamide
OPENEYE Name: N-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenoxy)acetamide
IUPAC Name: N-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenoxy)acetamide
SYSTEMATIC NAME: N-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenoxy)ethanamide
MOLECULAR FORMULA: C18H21NO3
MOLECULAR WEIGHT: 299.36424
SMILES: CC1=CC(=CC=C1)OCC(=O)NCCC2=CC=C(C=C2)OC
Structure:
CAS RN: 6641-98-1
CAS Name: N,N'-bis(1-piperidinylmethyl)ethanedithioamide
OPENEYE Name: N,N'-bis(1-piperidylmethyl)ethanedithioamide
IUPAC Name: N,N'-bis(piperidin-1-ylmethyl)ethanedithioamide
SYSTEMATIC NAME: N,N'-bis(piperidin-1-ylmethyl)ethanedithioamide
MOLECULAR FORMULA: C14H26N4S2
MOLECULAR WEIGHT: 314.51304
SMILES: C1CCN(CC1)CNC(=S)C(=S)NCN2CCCCC2
Structure:
CAS RN: 89640-64-2
CAS Name: 4-sulfanylidene-1H-pyridine-3-carboxamide
OPENEYE Name: 4-thioxo-1H-pyridine-3-carboxamide
IUPAC Name: 4-sulfanylidene-1H-pyridine-3-carboxamide
SYSTEMATIC NAME: 4-sulfanylidene-1H-pyridine-3-carboxamide
MOLECULAR FORMULA: C6H6N2OS
MOLECULAR WEIGHT: 154.18964
SMILES: C1=CNC=C(C1=S)C(=O)N
Structure:
CAS RN: 94646-53-4
CAS Name: 5-(4-morpholinyl)-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one
OPENEYE Name: 5-morpholino-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one
IUPAC Name: 5-morpholin-4-yl-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one
SYSTEMATIC NAME: 5-morpholin-4-yl-2,3-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
MOLECULAR FORMULA: C8H10N6O2
MOLECULAR WEIGHT: 222.204
SMILES: C1COCCN1C2=NC(=O)C3=NNNC3=N2
Structure:
CAS RN: 162408-66-4
CAS Name: 4-(4-acetylphenyl)-N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]benzamide
OPENEYE Name: 4-(4-acetylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
IUPAC Name: 4-(4-acetylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
SYSTEMATIC NAME: 4-(4-ethanoylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
MOLECULAR FORMULA: C30H35N3O3
MOLECULAR WEIGHT: 485.6172
SMILES: CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC
Structure:
CAS RN: 5069-70-5
CAS Name: 6-[(3-nitrophenyl)methylthio]-7H-purine
OPENEYE Name: 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine
IUPAC Name: 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine
SYSTEMATIC NAME: 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine
MOLECULAR FORMULA: C12H9N5O2S
MOLECULAR WEIGHT: 287.29716
SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CSC2=NC=NC3=C2NC=N3
Structure:
CAS RN: 21326-04-5
CAS Name: 6-(dimethoxymethyl)-5-(phenylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
OPENEYE Name: 5-benzyl-6-(dimethoxymethyl)-2-thioxo-1H-pyrimidin-4-one
IUPAC Name: 5-benzyl-6-(dimethoxymethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SYSTEMATIC NAME: 6-(dimethoxymethyl)-5-(phenylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
MOLECULAR FORMULA: C14H16N2O3S
MOLECULAR WEIGHT: 292.35344
SMILES: COC(C1=C(C(=O)NC(=S)N1)CC2=CC=CC=C2)OC
Structure:
CAS RN: 87590-86-1
CAS Name: N-(phenylmethyl)carbamodithioic acid [4-(dimethylamino)phenyl] ester
OPENEYE Name: [4-(dimethylamino)phenyl] N-benzylcarbamodithioate
IUPAC Name: [4-(dimethylamino)phenyl] N-benzylcarbamodithioate
SYSTEMATIC NAME: [4-(dimethylamino)phenyl] N-(phenylmethyl)carbamodithioate
MOLECULAR FORMULA: C16H18N2S2
MOLECULAR WEIGHT: 302.45752
SMILES: CN(C)C1=CC=C(C=C1)SC(=S)NCC2=CC=CC=C2
Structure:
CAS RN: 85137-86-6
CAS Name: 3-[chloro(phenyl)methyl]-1H-indole-2-carboxylic acid ethyl ester
OPENEYE Name: ethyl 3-[chloro(phenyl)methyl]-1H-indole-2-carboxylate
IUPAC Name: ethyl 3-[chloro(phenyl)methyl]-1H-indole-2-carboxylate
SYSTEMATIC NAME: ethyl 3-[chloranyl(phenyl)methyl]-1H-indole-2-carboxylate
MOLECULAR FORMULA: C18H16ClNO2
MOLECULAR WEIGHT: 313.77814
SMILES: CCOC(=O)C1=C(C2=CC=CC=C2N1)C(C3=CC=CC=C3)Cl
Structure:
CAS RN: 14394-70-8
CAS Name: 2-chloro-5-methyl-4-pyrimidinamine
OPENEYE Name: 2-chloro-5-methyl-pyrimidin-4-amine
IUPAC Name: 2-chloro-5-methylpyrimidin-4-amine
SYSTEMATIC NAME: 2-chloranyl-5-methyl-pyrimidin-4-amine
MOLECULAR FORMULA: C5H6ClN3
MOLECULAR WEIGHT: 143.57424
SMILES: CC1=CN=C(N=C1N)Cl
Structure:
CAS RN: 5677-12-3
CAS Name: 5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-sulfanylidene-4-thiazolidinone
OPENEYE Name: 5-[[4-[bis(2-chloroethyl)amino]phenyl]methylene]-2-thioxo-thiazolidin-4-one
IUPAC Name: 5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SYSTEMATIC NAME: 5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
MOLECULAR FORMULA: C14H14Cl2N2OS2
MOLECULAR WEIGHT: 361.30976
SMILES: C1=CC(=CC=C1C=C2C(=O)NC(=S)S2)N(CCCl)CCCl
Structure:
CAS RN: 128071-39-6
CAS Name: 4-(2-aminoethylamino)-1-nitro-10H-acridin-9-one
OPENEYE Name: 4-(2-aminoethylamino)-1-nitro-10H-acridin-9-one
IUPAC Name: 4-(2-aminoethylamino)-1-nitro-10H-acridin-9-one
SYSTEMATIC NAME: 4-(2-azanylethylamino)-1-nitro-10H-acridin-9-one
MOLECULAR FORMULA: C15H14N4O3
MOLECULAR WEIGHT: 298.29666
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3N2)NCCN)[N+](=O)[O-]
Structure:
CAS RN: 2609-88-3
CAS Name: 4-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]benzene-1,3-disulfonate
OPENEYE Name: 4-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]benzene-1,3-disulfonate
IUPAC Name: 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate
SYSTEMATIC NAME: 4-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]benzene-1,3-disulfonate
MOLECULAR FORMULA: C27H29N2O7S2-
MOLECULAR WEIGHT: 557.65836
SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]
Structure:
CAS RN: 21228-44-4
CAS Name: 3,4-dihydro-2H-1,4-benzoxazepine-5-thione
OPENEYE Name: 3,4-dihydro-2H-1,4-benzoxazepine-5-thione
IUPAC Name: 3,4-dihydro-2H-1,4-benzoxazepine-5-thione
SYSTEMATIC NAME: 3,4-dihydro-2H-1,4-benzoxazepine-5-thione
MOLECULAR FORMULA: C9H9NOS
MOLECULAR WEIGHT: 179.23886
SMILES: C1COC2=CC=CC=C2C(=S)N1
Structure:
CAS RN: 1996-33-4
CAS Name: 2-(trifluoromethyl)-3,7-dihydropurine-6-thione
OPENEYE Name: 2-(trifluoromethyl)-3,7-dihydropurine-6-thione
IUPAC Name: 2-(trifluoromethyl)-3,7-dihydropurine-6-thione
SYSTEMATIC NAME: 2-(trifluoromethyl)-3,7-dihydropurine-6-thione
MOLECULAR FORMULA: C6H3F3N4S
MOLECULAR WEIGHT: 220.17503
SMILES: C1=NC2=C(N1)C(=S)N=C(N2)C(F)(F)F
Structure:
CAS RN: 6281-69-2
CAS Name: 1-(2-methyl-4-oxopentan-2-yl)-3-(1-naphthalenyl)thiourea
OPENEYE Name: 1-(1,1-dimethyl-3-oxo-butyl)-3-(1-naphthyl)thiourea
IUPAC Name: 1-(2-methyl-4-oxopentan-2-yl)-3-naphthalen-1-ylthiourea
SYSTEMATIC NAME: 1-(2-methyl-4-oxidanylidene-pentan-2-yl)-3-naphthalen-1-yl-thiourea
MOLECULAR FORMULA: C17H20N2OS
MOLECULAR WEIGHT: 300.4185
SMILES: CC(=O)CC(C)(C)NC(=S)NC1=CC=CC2=CC=CC=C21
Structure:
CAS RN: 38874-48-5
CAS Name: 3-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2H-triazolo[4,5-d]pyrimidine-7-thione
OPENEYE Name: 3-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2H-triazolo[4,5-d]pyrimidine-7-thione
IUPAC Name: 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-triazolo[4,5-d]pyrimidine-7-thione
SYSTEMATIC NAME: 3-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thione
MOLECULAR FORMULA: C9H11N5O4S
MOLECULAR WEIGHT: 285.27974
SMILES: C1=NC(=S)C2=NNN(C2=N1)C3C(C(C(O3)CO)O)O
Structure:
CAS RN: 75013-67-1
CAS Name: 1-pentyl-3-[1-(2-pyridinyl)ethylideneamino]thiourea
OPENEYE Name: 1-pentyl-3-[1-(2-pyridyl)ethylideneamino]thiourea
IUPAC Name: 1-pentyl-3-(1-pyridin-2-ylethylideneamino)thiourea
SYSTEMATIC NAME: 1-pentyl-3-(1-pyridin-2-ylethylideneamino)thiourea
MOLECULAR FORMULA: C13H20N4S
MOLECULAR WEIGHT: 264.3897
SMILES: CCCCCNC(=S)NN=C(C)C1=CC=CC=N1
Structure:
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