Synthesis, structural characterization and quantum chemical calculations on 1-(isomeric methylbenzoyl)-3-(4-trifluoromethylphenyl)thioureas

The three novel isomeric acyl thiourea compounds were firstly prepared and characterized by some spectroscopic techniques. The molecular structure of compounds 1 and 3 was determined by X-ray diffraction analysis. A detailed analysis of the intermolecular contacts in the compounds 1 and 3 have been performed based on the Hirshfeld surfaces, their 2D fingerprint plots and the enrichment ratios. Conformational aspects are also discussed in terms of the vibrational spectra.320