Thiosemicarbazones are biological active compounds. In this work, five new thiosemicarbazones were prepared and structurally characterized by elemental analysis, 1H NMR and IR spectra, as well as single crystal X-ray diffraction. The compounds were evaluated for their urease inhibitory activities. Among the compounds, those with hydroxyl substituent groups have effective activity with IC50 values of 1.5-2.3 μmol∙L–1. Docking simulation was performed to insert the molecules of the compounds into the crystal structure of Jack bean urease at the active site to determine their probable binding modes.

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