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Urea and thiourea derivatives: 1,3-bis[ ( E )- furan-2-yl)methylene]urea (BFMU) and 1,3-bis[ ( E )- furan-2-yl)methylene]thiourea (BFMT) were synthesized and characterized by spectrometry analyses (UV, IR,  1 H NMR and  13 C NMR). They were screened for antibacterial ( Salmonella typhi, Staphylococcus aureus, Pseudomonas aeruginosa, Xanthomonas axonopodis  and  Streptococcus bovis ) and antifungal ( Fusarium oxysporum ,  Colletotrichum gloeosporioides and Cercospora zeae-maydis ) activities. Quantum chemical calculations of frontier molecular orbital energies (E HOMO  and E LUMO ), and their associated global parameters were carried out by DFT levels of theory, with complete relaxation in the potential energy surface using 6-31G* basis set (DFT/B3LYP/6-31G*). Azomethine functional groups (C=N) appeared at  δ  7.6 ppm and  δ  7.0 ppm in the proton spectra, the peaks between  δ  105 and  δ  160 ppm of  13 C spectra represent the methylene carbons (C=C). BFMU is a better inhibitor of  P .  aeruginosa  and  S. bovis , while BFMT is a better inhibitor of  S .  typhi ,  S. aureus  and  X .  axonopodis  and the fungi isolates ( F. oxysporum ,  C. gloeosporioides  and  C. zeae-maydis ) used. The global parameters agreed favorably with the experimental results, indicating the higher activity of BFMT.

Synthesis, characterization and computational studies of 1,3-bis[( E ) -furan-2-yl)methylene]urea and 1,3-bis[( E ) -furan-2-yl)methylene]thiourea