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

Systemtic Name: 3-bromanyl-N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-4-hexoxy-benzamide Openeye Name: N-[benzyl(2-cyanoethyl)carbamothioyl]-3-bromo-4-hexoxy-benzamide CAS Name: 3-bromo-N-[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]-4-hexoxybenzamide IUPAC Name: N-[benzyl(2-cyanoethyl)carbamothioyl]-3-bromo-4-hexoxybenzamide Traditional Name: N-[benzyl(2-cyanoethyl)thiocarbamoyl]-3-bromo-4-hexoxy-benzamide Formula: C24H28BrN3O2S MolecularWeight: 502.46702

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2)Br

Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2)Br

InChI

InChI=1S/C24H28BrN3O2S/c1-2-3-4-8-16-30-22-13-12-20(17-21(22)25)23(29)27-24(31)28(15-9-14-26)18-19-10-6-5-7-11-19/h5-7,10-13,17H,2-4,8-9,15-16,18H2,1H3,(H,27,29,31)