methyl 4-[[2-cyanoethyl-(phenylmethyl)carbamothioyl]carbamoyl]benzoate

Systemtic Name: methyl 4-[[2-cyanoethyl-(phenylmethyl)carbamothioyl]carbamoyl]benzoate Openeye Name: methyl 4-[[benzyl(2-cyanoethyl)carbamothioyl]carbamoyl]benzoate CAS Name: 4-[[[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[benzyl(2-cyanoethyl)carbamothioyl]carbamoyl]benzoate Traditional Name: 4-[[benzyl(2-cyanoethyl)thiocarbamoyl]carbamoyl]benzoic acid methyl ester Formula: C20H19N3O3S MolecularWeight: 381.44816

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2

InChI

InChI=1S/C20H19N3O3S/c1-26-19(25)17-10-8-16(9-11-17)18(24)22-20(27)23(13-5-12-21)14-15-6-3-2-4-7-15/h2-4,6-11H,5,13-14H2,1H3,(H,22,24,27)