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

Systemtic Name: methyl 4-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-(m-tolylmethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-(3-methylbenzyl)piperazin-4-ium-1-carbothioyl]amino]benzoic acid methyl ester Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C21H25N3O2S/c1-16-4-3-5-17(14-16)15-23-10-12-24(13-11-23)21(27)22-19-8-6-18(7-9-19)20(25)26-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,27)/p+1