methyl 3-[(4-methylpiperazin-4-ium-1-yl)carbothioylamino]benzoate

Systemtic Name: methyl 3-[(4-methylpiperazin-4-ium-1-yl)carbothioylamino]benzoate Openeye Name: methyl 3-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]benzoate CAS Name: 3-[[(4-methyl-1-piperazin-4-iumyl)-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]benzoate Traditional Name: 3-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid methyl ester Formula: C14H20N3O2S+ MolecularWeight: 294.3925

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=S)NC2=CC=CC(=C2)C(=O)OC

Isomeric SMILES

C[NH+]1CCN(CC1)C(=S)NC2=CC=CC(=C2)C(=O)OC

InChI

InChI=1S/C14H19N3O2S/c1-16-6-8-17(9-7-16)14(20)15-12-5-3-4-11(10-12)13(18)19-2/h3-5,10H,6-9H2,1-2H3,(H,15,20)/p+1