methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate

Systemtic Name: methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate Openeye Name: methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate CAS Name: 4-[[[3-(1-imidazolyl)propylamino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate Traditional Name: 4-(3-imidazol-1-ylpropylthiocarbamoylamino)benzoic acid methyl ester Formula: C15H18N4O2S MolecularWeight: 318.39402

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)NCCCN2C=CN=C2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)NCCCN2C=CN=C2

InChI

InChI=1S/C15H18N4O2S/c1-21-14(20)12-3-5-13(6-4-12)18-15(22)17-7-2-9-19-10-8-16-11-19/h3-6,8,10-11H,2,7,9H2,1H3,(H2,17,18,22)