methyl 4-[[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(3-chlorobenzyl)piperazin-4-ium-1-carbothioyl]amino]butyric acid methyl ester Formula: C17H25ClN3O2S+ MolecularWeight: 370.9173

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24ClN3O2S/c1-23-16(22)6-3-7-19-17(24)21-10-8-20(9-11-21)13-14-4-2-5-15(18)12-14/h2,4-5,12H,3,6-11,13H2,1H3,(H,19,24)/p+1