methyl 2-[[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 2-[[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 2-[[4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioyl]amino]benzoic acid methyl ester Formula: C19H23N4O2S+ MolecularWeight: 371.47652

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)N2CC[NH+](CC2)CC3=CC=NC=C3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)N2CC[NH+](CC2)CC3=CC=NC=C3

InChI

InChI=1S/C19H22N4O2S/c1-25-18(24)16-4-2-3-5-17(16)21-19(26)23-12-10-22(11-13-23)14-15-6-8-20-9-7-15/h2-9H,10-14H2,1H3,(H,21,26)/p+1