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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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