methyl 6-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-[(E)-cinnamyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-[(E)-cinnamyl]piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C21H32N3O2S+ MolecularWeight: 390.56268

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC=CC2=CC=CC=C2

Isomeric SMILES

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)C/C=C/C2=CC=CC=C2

InChI

InChI=1S/C21H31N3O2S/c1-26-20(25)12-6-3-7-13-22-21(27)24-17-15-23(16-18-24)14-8-11-19-9-4-2-5-10-19/h2,4-5,8-11H,3,6-7,12-18H2,1H3,(H,22,27)/p+1/b11-8+