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In this study, several novel thiopyrimidine‐5‐carbonitrile derivatives were synthesized and antitumor activity was investigated. Among them, N‐(4‐bromophenyl)‐2‐cyanoacetyl hydrazine‐1‐carbothioamide 6 revealed that the most potent cytotoxic activity against all tested cell lines, that it is why; it was subjected to in vitro kinase inhibitory assay. Molecular docking simulation was done to verify the binding mode towards VEGFR‐2 and afforded clear evidence on the observed anticancer behavior. Prediction of ADME properties and QSAR study of compounds was carried out, respectively.

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A new series of thiopyrimidine‐5‐carbonitrile derivatives were synthesized and the chemical identity of them was established on the basis of spectral methods. The antimicrobial properties of all derivatives were investigated against Gram‐positive and Gram‐negative bacteria as well as fungal strains. The results of the antimicrobial screening showed that compounds 4, 11, and 12 have a higher and broad spectrum efficacy against all the tested organisms in comparison with the reference drugs. Interestingly, the most active compounds 4 and 12 showed good binding assay results with Escherichia coli DNA gyrase comparable to that of the reference, methotrexate. Furthermore, a molecular docking study of these compounds was carried out to investigate their binding pattern with the target, DNA gyrase.