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

Systemtic Name: ethyl 4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)benzoate Openeye Name: ethyl 4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)benzoate CAS Name: 4-[[(3-pyridin-1-iumylmethylamino)-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)benzoate Traditional Name: 4-(pyridin-1-ium-3-ylmethylthiocarbamoylamino)benzoic acid ethyl ester Formula: C16H18N3O2S+ MolecularWeight: 316.39802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17N3O2S/c1-2-21-15(20)13-5-7-14(8-6-13)19-16(22)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,22)/p+1