(E)-N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

Systemtic Name: (E)-N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide Openeye Name: (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide CAS Name: (E)-N-[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]-3-(3-nitrophenyl)-2-propenamide IUPAC Name: (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide Traditional Name: (E)-N-[benzyl(2-cyanoethyl)thiocarbamoyl]-3-(3-nitrophenyl)acrylamide Formula: C20H18N4O3S MolecularWeight: 394.44692

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(CCC#N)C(=S)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CN(CCC#N)C(=S)NC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H18N4O3S/c21-12-5-13-23(15-17-6-2-1-3-7-17)20(28)22-19(25)11-10-16-8-4-9-18(14-16)24(26)27/h1-4,6-11,14H,5,13,15H2,(H,22,25,28)/b11-10+