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Reactive oxygen species (ROS) cause oxidative damage to cellular membranes and macromolecules leading to diseases such as cancer. Antioxidants are chemical substances that scavenge free radicals and ROS and can be used as an alternative therapeutic approach to treat these diseases. In this work, we evaluate the in vitro antioxidant activity of a series of thiohydantoins, which five derivatives showed promising radical scavenging ability against stable DPPH (%I=90). The IC50 values ranged between 100 and 270 μM, and the best antioxidant potential was observed to thiohydantoin containing imidazole group in the side chain (IC50=40.0 μM). Kinetics analysis of the antioxidant activity indicated fast, intermediary, and slow behavior, while quantum calculations showed that the lowest IC50 is related to the best donating‐electron ability of the molecule. The molecular docking study for the best derivates against five relevant targets involved in the redox homeostasis: CP450, LOX, MPO, NOX, and XOX, suggest that the thiohydantoin ring acts as a pharmacophoric group in interactions with catalytic residues in the active site, demonstrating that thiohydantoin containing imidazole group in the side chain can be a promising compound as antioxidant agent. [ABSTRACT FROM AUTHOR]