methyl 2-[[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 2-[[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 2-[[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(2-keto-2-pyrrolidino-ethyl)piperazin-4-ium-1-carbothioyl]amino]benzoic acid methyl ester Formula: C19H27N4O3S+ MolecularWeight: 391.50768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)N2CC[NH+](CC2)CC(=O)N3CCCC3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)N2CC[NH+](CC2)CC(=O)N3CCCC3

InChI

InChI=1S/C19H26N4O3S/c1-26-18(25)15-6-2-3-7-16(15)20-19(27)23-12-10-21(11-13-23)14-17(24)22-8-4-5-9-22/h2-3,6-7H,4-5,8-14H2,1H3,(H,20,27)/p+1