methyl 3-[[2-cyanoethyl-(phenylmethyl)carbamothioyl]carbamoyl]benzoate

Systemtic Name: methyl 3-[[2-cyanoethyl-(phenylmethyl)carbamothioyl]carbamoyl]benzoate Openeye Name: methyl 3-[[benzyl(2-cyanoethyl)carbamothioyl]carbamoyl]benzoate CAS Name: 3-[[[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[benzyl(2-cyanoethyl)carbamothioyl]carbamoyl]benzoate Traditional Name: 3-[[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=CC(=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2

Isomeric SMILES

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

InChI

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