The reaction of isothiocyanates with dialkylphosphites in the presence of strong base yielded the phosphonothioamides 2. Treatment of 2 with methyl iodide afforded the corresponding thioimidates 3 with high yields.All compounds were characterized on the basis of their IR, NMR Spectroscopy ( 1 H, 13 C, 19 F and 31 P) and in some cases by elemental analysis, HRMS data and calculations using Density Functional Theory (DFT)-B3LYP//6-311G** and evolution study by 31 P-NMR in an external lock with D2O. The conformational molecular structure of compounds 2d and 2f were determined by single-crystal X-ray diffraction analysis.
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