Synthesis, X-Ray crystallography and HF/DFT analysis of N(diethylcarbamothioyl) furan-2-carboxamide, analyzed by experimental and theoretical methods

•N-(Diethylcarbamothioyl)furan-2-carboxamide (3) was synthesized in good yield and purity.•Single crystal X-ray analysis indicated the furan ring to be almost in plane with the carboxamide group•An intra-molecular NH…O(2) hydrogen bond stabilizes this geometry.•Hartree Fock (HF) and density functional theory (DFT) applied for the optimization and nearly identical 3D structure for 3 was provided.•Detailed analysis of intermolecular interactions performed by Hirshfeld surface method.