Structural, spectral, optical and antimicrobial properties of synthesized 1-benzoyl-3-furan-2-ylmethyl-thiourea

•The 1-benzoyl-3-furan-2-ylmethyl-thiourea synthesized.•The FT-IR, 13C, 1H NMR and X-ray used for characterization.•The B3LYP method with the standard 6-311++G(d,p) basis sets used to calculation.•The nonlinear optical properties are investigated theoretically.•Bftu exhibited antimicrobial activity against, L. monocytogenes, B. cereus and S. aureus. The 1-benzoyl-3-furan-2-ylmethyl-thiourea (bftu) was synthesized and its structure was determined by elemental analyses, IR spectroscopy, 1H and 13C NMR spectroscopy and single crystal X-ray diffraction analysis. Also its antimicrobial activity was determined. We analyzed the optimized geometric structure and energies of bftu in the ground state as theoretically. Theoretical calculations were performed at the DFT level. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution (TED). The nuclear magnetic resonance (NMR) chemical shifts of bftu molecule were calculated using the gauge-invariant-atomic orbital (GIAO) method in acetone solution and compared with the experimental data. The dipole moment, linear polarizability and first hyper polarizability values were also computed.