3-(1H-imidazol-3-ium-5-yl)-2-[(phenylmethyl)carbamothioylamino]propanoate

Systemtic Name: 3-(1H-imidazol-3-ium-5-yl)-2-[(phenylmethyl)carbamothioylamino]propanoate Openeye Name: 2-(benzylcarbamothioylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate CAS Name: 3-(1H-imidazol-3-ium-5-yl)-2-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]propanoate IUPAC Name: 2-(benzylcarbamothioylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate Traditional Name: 2-(benzylthiocarbamoylamino)-3-(1H-imidazol-3-ium-5-yl)propionate Formula: C14H16N4O2S MolecularWeight: 304.36744

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=S)NC(CC2=C[NH+]=CN2)C(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNC(=S)NC(CC2=C[NH+]=CN2)C(=O)[O-]

InChI

InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)