Herein, we report the synthesis of a thiosemicarbazide derivatives, namely 4-(2-
fluorophenyl) thiosemicarbazide from the reaction between 2-fluorophenyl isothiocyanate and
hydrazine hydrate. The isolated solid compound was elucidated from micro-elemental analysis
and IR spectroscopy. The structure of the molecule in the ground state was calculated
using density functional theory (DFT) method and basic set of 6-311G (d,p) was used to
calculate the energy gap (4Egap), hardness (η), softness (σ) and the global electronegativity
(χ). Its electrostatic potential mapping and frontier orbital energy analysis were also
discussed. The interaction of the molecule with selected proteins are investigated using
SwissTargetPrediction database.