N-(3,4-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(3,4-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(E)-cinnamyl]-N-(3,4-dimethoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(3,4-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(3,4-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-[(E)-cinnamyl]-N-(3,4-dimethoxyphenyl)piperazin-4-ium-1-carbothioamide Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O2S/c1-26-20-11-10-19(17-21(20)27-2)23-22(28)25-15-13-24(14-16-25)12-6-9-18-7-4-3-5-8-18/h3-11,17H,12-16H2,1-2H3,(H,23,28)/p+1/b9-6+