(E)-3-(4-methoxyphenyl)-N-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioyl-prop-2-enamide

Systemtic Name: (E)-3-(4-methoxyphenyl)-N-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioyl-prop-2-enamide Openeye Name: (E)-N-(4-benzylpiperazin-4-ium-1-carbothioyl)-3-(4-methoxyphenyl)prop-2-enamide CAS Name: (E)-3-(4-methoxyphenyl)-N-[[4-(phenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]-2-propenamide IUPAC Name: (E)-N-(4-benzylpiperazin-4-ium-1-carbothioyl)-3-(4-methoxyphenyl)prop-2-enamide Traditional Name: (E)-N-(4-benzylpiperazin-4-ium-1-carbothioyl)-3-(4-methoxyphenyl)acrylamide Formula: C22H26N3O2S+ MolecularWeight: 396.52574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C=CC(=O)NC(=S)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)/C=C/C(=O)NC(=S)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H25N3O2S/c1-27-20-10-7-18(8-11-20)9-12-21(26)23-22(28)25-15-13-24(14-16-25)17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3,(H,23,26,28)/p+1/b12-9+