methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate

Systemtic Name: methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate Openeye Name: methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate CAS Name: 2-[[[3-(1-imidazolyl)propylamino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate Traditional Name: 2-(3-imidazol-1-ylpropylthiocarbamoylamino)benzoic acid methyl ester Formula: C15H18N4O2S MolecularWeight: 318.39402

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)NCCCN2C=CN=C2

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)NCCCN2C=CN=C2

InChI

InChI=1S/C15H18N4O2S/c1-21-14(20)12-5-2-3-6-13(12)18-15(22)17-7-4-9-19-10-8-16-11-19/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H2,17,18,22)