methyl 4-[[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-(o-tolylmethyl)piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(2-methylbenzyl)piperazin-4-ium-1-carbothioyl]amino]butyric acid methyl ester Formula: C18H28N3O2S+ MolecularWeight: 350.49882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC

InChI

InChI=1S/C18H27N3O2S/c1-15-6-3-4-7-16(15)14-20-10-12-21(13-11-20)18(24)19-9-5-8-17(22)23-2/h3-4,6-7H,5,8-14H2,1-2H3,(H,19,24)/p+1