Synthesis, crystal structure, Hirshfeld surface, computational and antibacterial studies of a 9-phenanthrenecarboxaldehyde-based thiodihydropyrimidine derivative

We report herein the synthesis of a new biologically active 3,4-dihydropyrimidin-2(1H)-thione derivative (4) from 9-phenanthrenecarboxaldehyde, thiourea, and methyl acetoacetate by Biginelli reaction. The structure synthesized compound was investigated NMR spectroscopy, mass spectrometry, elemental analysis. Moreover, to gain insight into conformation crystal packing, novel dihydropyrimidine also studied single-crystal X-ray diffraction. Hirshfeld surface contact enrichment analyses were used better understand molecular interactions. Considering biological activity dihydropyrimidines, antibacterial effect evaluated against A. baumanii, E. coli, P.aeruginosa, K. pneumoniae, S. aureus; interestingly, high detected aureus. Additionally, computational studies performed using Gaussian package Maestro Schrodinger programs, theoretical IR spectra 4 examined. Finally, an ADME/T analysis estimate drug-likeness compound.