methyl 4-[(4-methylpiperazin-4-ium-1-yl)carbothioylamino]benzoate

Systemtic Name: methyl 4-[(4-methylpiperazin-4-ium-1-yl)carbothioylamino]benzoate Openeye Name: methyl 4-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]benzoate CAS Name: 4-[[(4-methyl-1-piperazin-4-iumyl)-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid methyl ester Formula: C14H20N3O2S+ MolecularWeight: 294.3925

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=S)NC2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

C[NH+]1CCN(CC1)C(=S)NC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C14H19N3O2S/c1-16-7-9-17(10-8-16)14(20)15-12-5-3-11(4-6-12)13(18)19-2/h3-6H,7-10H2,1-2H3,(H,15,20)/p+1