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Five novel compounds possessing hydrazinyl carbothioamide moiety were designed and synthesized. All the compounds were tested for in vitro biological activities. Most of the tested compounds displayed strong antibacterial and antifungal activities. Molecular docking studies suggested that the hydrazinyl carbothioamide moiety of compounds (6–10) can in general be accommodated the binding pocket of the breast cancer protein (1JNX) and are responsible for the activity of the whole of the molecule. The docking results provide a new insight into the design of hydrazinyl carbothioamide derivatives as breast cancer drug.