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

Systemtic Name: methyl 4-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-(m-tolylmethyl)piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(3-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=C1)C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC

InChI

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