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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H22N4O2S/c1-25-18(24)16-2-4-17(5-3-16)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