Synthesis, structural and vibrational properties of 1-(4-Fluorobenzoyl)-3-(isomeric fluorophenyl)thioureas

► Three novel isomeric benzoyl thiourea were prepared and fully characterized. ► Crystal and molecular structures were determined for the three isomers. ► Conformational aspects are discussed in terms of the vibrational spectra, with special attention to the “thioamide bands”. ► Both intra- and inter-molecular hydrogen bonds are found in the crystal, which strongly influence the structural properties.