N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]octanamide

Systemtic Name: N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]octanamide Openeye Name: N-[benzyl(2-cyanoethyl)carbamothioyl]octanamide CAS Name: N-[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]octanamide IUPAC Name: N-[benzyl(2-cyanoethyl)carbamothioyl]octanamide Traditional Name: N-[benzyl(2-cyanoethyl)thiocarbamoyl]caprylamide Formula: C19H27N3OS MolecularWeight: 345.50218

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC(=S)N(CCC#N)CC1=CC=CC=C1

Isomeric SMILES

CCCCCCCC(=O)NC(=S)N(CCC#N)CC1=CC=CC=C1

InChI

InChI=1S/C19H27N3OS/c1-2-3-4-5-9-13-18(23)21-19(24)22(15-10-14-20)16-17-11-7-6-8-12-17/h6-8,11-12H,2-5,9-10,13,15-16H2,1H3,(H,21,23,24)