ethyl 4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-[(E)-cinnamyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[(E)-cinnamyl]piperazin-4-ium-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C23H28N3O2S+ MolecularWeight: 410.55232

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27N3O2S/c1-2-28-22(27)20-10-12-21(13-11-20)24-23(29)26-17-15-25(16-18-26)14-6-9-19-7-4-3-5-8-19/h3-13H,2,14-18H2,1H3,(H,24,29)/p+1/b9-6+