Green synthesis, electrochemical, DFT studies and MD simulation of novel synthesized thiourea derivatives on carbon steel corrosion inhibition in 1.0 M HCl

•Novel thiourea derivatives as inhibitors are synthesized and characterized by FTIR and 1H NMR spectra.•Adsorption of thiourea derivatives inhibitors is spontaneous and a comprehensive adsorption.•EDX, SEM, and AFM results indicate the development of a protective film on the carbon steel surface.•Characteristic molecular parameters related to corrosion inhibition efficiency are explored using DFT and MD.