(E)-N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

Systemtic Name: (E)-N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide Openeye Name: (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide CAS Name: (E)-N-[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]-3-(4-nitrophenyl)-2-propenamide IUPAC Name: (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide Traditional Name: (E)-N-[benzyl(2-cyanoethyl)thiocarbamoyl]-3-(4-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=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H18N4O3S/c21-13-4-14-23(15-17-5-2-1-3-6-17)20(28)22-19(25)12-9-16-7-10-18(11-8-16)24(26)27/h1-3,5-12H,4,14-15H2,(H,22,25,28)/b12-9+