phenethyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[3-(m-tolylcarbamoyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[3-[(3-methylanilino)-oxomethyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[3-(m-tolylcarbamoyl)phenyl]thiocarbamoylamino]butyric acid phenethyl ester Formula: C27H27N3O4S MolecularWeight: 489.58598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)C2=CC(=CC=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)C2=CC(=CC=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C27H27N3O4S/c1-19-7-5-11-22(17-19)28-26(33)21-10-6-12-23(18-21)29-27(35)30-24(31)13-14-25(32)34-16-15-20-8-3-2-4-9-20/h2-12,17-18H,13-16H2,1H3,(H,28,33)(H2,29,30,31,35)