methyl 2-[(4-methylphenyl)carbonylcarbamothioylamino]-3-(phenylmethylsulfanyl)propanoate

Systemtic Name: methyl 2-[(4-methylphenyl)carbonylcarbamothioylamino]-3-(phenylmethylsulfanyl)propanoate Openeye Name: methyl 3-benzylsulfanyl-2-[(4-methylbenzoyl)carbamothioylamino]propanoate CAS Name: 2-[[[[(4-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3-(phenylmethylthio)propanoic acid methyl ester IUPAC Name: methyl 3-benzylsulfanyl-2-[(4-methylbenzoyl)carbamothioylamino]propanoate Traditional Name: 3-(benzylthio)-2-(p-toluoylthiocarbamoylamino)propionic acid methyl ester Formula: C20H22N2O3S2 MolecularWeight: 402.53028

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC(=S)NC(CSCC2=CC=CC=C2)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC(=S)NC(CSCC2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C20H22N2O3S2/c1-14-8-10-16(11-9-14)18(23)22-20(26)21-17(19(24)25-2)13-27-12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H2,21,22,23,26)