Reactions of Malononitrile Dimer with Isothiocyanates

Abstract

The reaction of 2-amino-1,1,3-tricyanopropene (malononitrile dimer) with\t\t\t\t\tisothiocyanates leads to 1-substituted\t\t\t\t\t4,6-diamino-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitriles or\t\t\t\t\t\t4,6-diamino-2-(phenylimino)-2H-thiopyran-3,5-dicarbonitrile, depending on the conditions.\t\t\t\t\tQuantum-chemical modeling of the IR spectra and reaction routes for the\t\t\t\t\tsynthesized compounds was carried out. In\t\t\t\t\t\tsilico predictive analysis of potential protein targets,\t\t\t\t\tcompliance with bioavailability criteria, and ADMET parameters was\t\t\t\t\tperformed.