3-phenylpropyl 4-[[2-cyanoethyl-(phenylmethyl)carbamothioyl]amino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[2-cyanoethyl-(phenylmethyl)carbamothioyl]amino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[benzyl(2-cyanoethyl)carbamothioyl]amino]-4-oxo-butanoate CAS Name: 4-[[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[benzyl(2-cyanoethyl)carbamothioyl]amino]-4-oxobutanoate Traditional Name: 4-[[benzyl(2-cyanoethyl)thiocarbamoyl]amino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C24H27N3O3S MolecularWeight: 437.55448

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H27N3O3S/c25-16-8-17-27(19-21-11-5-2-6-12-21)24(31)26-22(28)14-15-23(29)30-18-7-13-20-9-3-1-4-10-20/h1-6,9-12H,7-8,13-15,17-19H2,(H,26,28,31)