methyl 4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)benzoate

Systemtic Name: methyl 4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)benzoate Openeye Name: methyl 4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)benzoate CAS Name: 4-[[(3-pyridin-1-iumylmethylamino)-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)benzoate Traditional Name: 4-(pyridin-1-ium-3-ylmethylthiocarbamoylamino)benzoic acid methyl ester Formula: C15H16N3O2S+ MolecularWeight: 302.37144

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)NCC2=C[NH+]=CC=C2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)NCC2=C[NH+]=CC=C2

InChI

InChI=1S/C15H15N3O2S/c1-20-14(19)12-4-6-13(7-5-12)18-15(21)17-10-11-3-2-8-16-9-11/h2-9H,10H2,1H3,(H2,17,18,21)/p+1