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

Systemtic Name: 3-bromanyl-N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-4-propoxy-benzamide Openeye Name: N-[benzyl(2-cyanoethyl)carbamothioyl]-3-bromo-4-propoxy-benzamide CAS Name: 3-bromo-N-[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]-4-propoxybenzamide IUPAC Name: N-[benzyl(2-cyanoethyl)carbamothioyl]-3-bromo-4-propoxybenzamide Traditional Name: N-[benzyl(2-cyanoethyl)thiocarbamoyl]-3-bromo-4-propoxy-benzamide Formula: C21H22BrN3O2S MolecularWeight: 460.38728

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2)Br

Isomeric SMILES

CCCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2)Br

InChI

InChI=1S/C21H22BrN3O2S/c1-2-13-27-19-10-9-17(14-18(19)22)20(26)24-21(28)25(12-6-11-23)15-16-7-4-3-5-8-16/h3-5,7-10,14H,2,6,12-13,15H2,1H3,(H,24,26,28)