Synthesis, X-ray diffraction, Hirshfeld surface analysis, computational chemistry and molecular docking studies of two carbothioamide, 3-(4-chlorophenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide and 3-(4-methoxyphenyl)-5-(thiophene-2-yl)-4, 5-dihydro-1H-pyrazole-1-carbothioamide

Abstract

The target compounds, 3-(4-chlorophenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (I) and 3-(4-methoxyphenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (II) were synthesized and characterized by XRD, FT-IR and UV-Vis spectroscopies. The intermolecular interactions in the title compounds were examined using Hirshfeld topology analysis. The DFT/B3LYP/6–311G(d,p) method was chosen as the computational method for all theoretical calculations (FMOs, MEP, NLO, FF). Finally, molecular docking studies have also performed to investigate the binding patterns of the title compounds with PDB ID: 1X2J and obtained good insights on the possible interactions.

Keywords:

• X-ray diffraction method
• density functional theory (DFT)
• Hirshfeld surface analysis
• NLO
• molecular docking

Acknowledgments

I acknowledge the Scientific and Technological Research Application and Research Center, Sinop University, Turkey for the use of the Bruker D8 QUEST diffractometer. I gratefully thank Professor Esra KOÇ, Department of Chemistry, Faculty of Arts and Science, Gaziosmanpaşa University for her sincere help in the synthesis of the title compound.