methyl 3-[[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 3-[[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 3-[[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 3-[[[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 3-[[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]amino]benzoic acid methyl ester Formula: C15H22N3O3S+ MolecularWeight: 324.41848

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=S)N2CC[NH+](CC2)CCO

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=S)N2CC[NH+](CC2)CCO

InChI

InChI=1S/C15H21N3O3S/c1-21-14(20)12-3-2-4-13(11-12)16-15(22)18-7-5-17(6-8-18)9-10-19/h2-4,11,19H,5-10H2,1H3,(H,16,22)/p+1