Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea

The 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea species ( 1) has been synthesized and characterized by GC-MS, elemental analyses and ¹H NMR and FTIR spectroscopy techniques. The crystal structure of the novel compound - having a benzamide moiety attached to a thiourea nucleus - has been determined by X-ray diffraction. The species crystallize in the triclinic space group P-1, Z = 4, with 2 molecules per asymmetric unit. Additionally there is one ethylacetate solvent molecule per asymmetric unit. The carbonyl and thiourea groups are almost planar and the conformation adopted by the C dbnd S and the C dbnd O double bonds is mutually antiperiplanar. Density functional theory methods have been applied to determine the conformational space around the central -C(O)NHC(S)NH- moiety. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6-311+G ^* level of approximation.