The mutually corroborated density functional theory (DFT) and molecular dynamics (MD) simulation methodology were employed to evaluate the inhibition performance of three thiourea derivatives (Inhl, Inh2, and Inh3) on carbon steel corrosion. Experimental results have shown that the corrosion rate follows the order: Inh3 > Inh2 > Inhl. Quantum chemical descriptors such as the frontier orbital energies (E-Homo and E-Lumo), the energy gap between E-LUMO and E-Homo (Delta E), dipole moment (mu), and Fukui index have been calculated and discussed. Some significant factors such as solvent, temperature, and coverage have been considered when investigating the adsorption of aforementioned thiourea derivatives on Fe (1 1 0) surface. Our results provide important atomic/molecular insights into the anticorrosive mechanism of inhibitor molecules, which could help in understanding the organic-metal interface and designing more appropriate organic corrosion inhibitors. (C) 2017 Elsevier Inc. All rights reserved.