3-bromanyl-N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-4-ethoxy-benzamide

Systemtic Name: 3-bromanyl-N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-4-ethoxy-benzamide Openeye Name: N-[benzyl(2-cyanoethyl)carbamothioyl]-3-bromo-4-ethoxy-benzamide CAS Name: 3-bromo-N-[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]-4-ethoxybenzamide IUPAC Name: N-[benzyl(2-cyanoethyl)carbamothioyl]-3-bromo-4-ethoxybenzamide Traditional Name: N-[benzyl(2-cyanoethyl)thiocarbamoyl]-3-bromo-4-ethoxy-benzamide Formula: C20H20BrN3O2S MolecularWeight: 446.3607

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2)Br

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2)Br

InChI

InChI=1S/C20H20BrN3O2S/c1-2-26-18-10-9-16(13-17(18)21)19(25)23-20(27)24(12-6-11-22)14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,12,14H2,1H3,(H,23,25,27)