SYNTHESIS AND MOLECULAR-STRUCTURE OF NIN-3-YLIDENEAMINO)-1,3,4-THIADIAZOLE-2(3H)-THIONE

The structure of nin-3-ylideneamino)-1,3,4-thiadiazole-2(3H)-thione wa s studied by X-ray diffraction analysis and UV and IR spectroscopy. In the crystal, the molecule of the title compound is planar in spite of the substantially shortened intramolecular N...S contact. The factors that determine the structure of the heterocycle, namely, the nature o f the N...S interaction, conjugation effects, and the tautomerism, wer e analyzed based on quantum-chemical calculations performed by the AM1 method.