Iron has many advantages, which makes it a material of great importance on the industrial level, but it is quickly affected by surrounding environmental factors that cause its corrosion. In this context, two new Schiff base cyclohexanamine derivatives (CSBs) were synthesized, characterized, and screened as corrosion inhibitors of Csteel in a 1 M hydrochloric acid solution. Specifically, they are (Z)-N-cyclohexyl-1-phenylethan-1-imine (CSB-1) and (E)-N′-cyclohexyl-N-hydroxybenzimidamide (CSB-2). 1 H NMR was used to determine the structures of the new CSB molecules. The inhibition efficacies (%IE) were evaluated by combining theoretical, physical, chemical, electrochemical, and spectroscopic methods. The results confirmed that CSBs were mixed-type inhibitors and that the IE depended linearly on their concentration. The adsorption of these molecules on the metal surface is key to this role. Kinetic and thermodynamic studies indicated that they are physically adsorbed and subject the Langmuir adsorption isotherm. Using 0.001 M of inhibitor, the maximum %IEs achieved were 91.1 % for CSB-1 and 94.4 % for CSB-2, respectively, which confirms tatehat they are promising inhibitors. Surface analysis via atomic force microscopy (AFM) confirmed that the C-steel was covered in a protective layer. Several thermodynamic and kinetic parameters were calculated. DFT and Mullikan charge calculations and molecular dynamics (MD) simulations were applied to predict the effectiveness and interactions of new CSBs on the steel surface as well. Theoretical expectations correspond to the practical.