methyl 2-[4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]carbothioylamino]phenyl]ethanoate

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC=CC3=CC=CC=C3

Isomeric SMILES

COC(=O)CC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)C/C=C/C3=CC=CC=C3

InChI

InChI=1S/C23H27N3O2S/c1-28-22(27)18-20-9-11-21(12-10-20)24-23(29)26-16-14-25(15-17-26)13-5-8-19-6-3-2-4-7-19/h2-12H,13-18H2,1H3,(H,24,29)/p+1/b8-5+