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

Systemtic Name: methyl 4-[[4-(2-pyridin-4-ylethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-[2-(4-pyridyl)ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-(2-pyridin-4-ylethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(2-pyridin-4-ylethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[2-(4-pyridyl)ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoic acid methyl ester Formula: C20H25N4O2S+ MolecularWeight: 385.5031

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CCC3=CC=NC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CCC3=CC=NC=C3

InChI

InChI=1S/C20H24N4O2S/c1-26-19(25)17-2-4-18(5-3-17)22-20(27)24-14-12-23(13-15-24)11-8-16-6-9-21-10-7-16/h2-7,9-10H,8,11-15H2,1H3,(H,22,27)/p+1