Metal surfaces can become damaged by corrosion when they interact with their surround‑ ings, leading to huge financial losses. The use of corrosion inhibitors is one of the most crucial ways to combat the risky and hazardous effects of corrosion. In the present research, electrochemical tech‑ niques and surface analysis have been used to characterize the inhibition properties of (3‑hydroxy‑ 4‑((4‑nitrophenyl)diazenyl)‑5‑(phenylamino)thiophen‑2‑yl)(phenyl)methanone for the corrosion of carbon steel in an aerated 1.0 M HCl solution. Steel’s corrosion resistance was discovered to be im‑ proved by the presence of the examined inhibitor in 1.0 M HCl medium through the adsorption of the inhibitor species to create a barrier layer. The findings showed that when inhibitor concentrations increased and solution temperatures decreased, the inhibition performance (%IE) of the compound under study enhanced. In the light of inhibitor probe’s chemical makeup and theoretical analysis, the mechanism of the inhibition process was addressed. In a 1.0 M HCl solution containing 5 × 10−5 M of the inhibitor, the inhibition performance, at room temperature, was found to be almost 97%. The electrochemical results revealed that the examined compound successfully prevented carbon steel corrosion as a mixed‑type inhibitor. The Langmuir and Freundlich isotherms are pursued by the adsorption of the examined inhibitor. Additionally, using Arrhenius and transition state equations, the activation thermodynamic parameters ∆Ea, ∆H*, and ∆S* were determined and explained. The adsorption process was illustrated using DFT computation and MC simulations. The experimen‑ tal findings and theoretical simulations concurred surprisingly well. Finally, the paper presents a discussion of the inhibitory mechanism.