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Abstract The inhibition efficiency and adsorption affinity were investigated for two novel compounds, namely: 6-methoxy-2-naphthyl-[2, 2’-bithiophene]-5-carboxamidine hydrochloride salt (MA-1440) and 5'-(4-chlorophenyl)-2, 2’-bifuran-5-carboxamidine hydrochloride salt (MA-1456). The inhibition study was conducted on carbon steel surface in 1.0 M HCl with different inhibitor doses and different temperature levels, to investigate the optimum dose and preferable temperature. The performed investigation included chemical, electrochemical, instrumental, and quantum computation techniques. A chemical technique was accomplished by using weight-loss measurements. Different factors were studied using weight-loss measurements in order to reach the maximum inhibition efficiency. The adsorption study revealed that the examined inhibitors obey the Langmuir adsorption isotherm and are chemically adsorbed on the steel surface. The electrochemical measurements were accomplished through the electrochemical impedance (EIS) and potentiodynamic polarization (PDP) techniques. Based on the electrochemical measurements, the examined compounds were categorized as mixed inhibitors. The instrumental examination using different techniques namely: scanning electron microscope (SEM), energy dispersive X-ray (EDX), Fourier-transform infrared spectroscopy (FT-IR), and X-ray photoelectron spectroscopy (XPS) confirmed that the considered inhibitors are excellently adsorbed over the carbon steel surface. The extent of the adsorption affinity of these compounds on the carbon steel surface was studied theoretically using quantum computations and Monte Carlo simulation. The theoretical investigation results of quantum chemistry were validated with those obtained by chemical and electrochemical methodologies. All investigations prove that, the tested compounds were adsorbed chemically on the steel surface and achieved maximum inhibition efficiency of, 94.69% and 90.85% for M-1440 and MA-1456, respectively, at the optimum concentration 30 $$\times$$ × 10–6 mol L−1 and temperature 328 K.