One of the most widely utilized and reasonably priced materials in the building and construction industry today is mild steel. However, one unfavorable consequence of the abovementioned materials' destruction has been corrosion. Different types of inhibitors have been used adequately to minimize of control the corrosion rate but failed. Using Materials Studio software, the adsorption of carbamodithionic acid on an iron surface was investigated by molecular dynamic (MD) modeling and quantum chemical calculations to check its inhibition performance. Results from molecular dynamic simulations showed that the molecule CDA efficiently adsorb on the iron surface at an appropriate geometrical optimization.The results of the molecular dynamic simulation showed that the S4=C1-S3 present in the ring, the heteroatoms (Nand S) and the pi-bonds are the active sites of the molecule.The ring, the nitrogen and sulfur heteroatoms, and the double bonded carbon atoms in the molecule are the active sites of the molecules. According to the quantum chemical calculation based on the natural atomic charge, the frontier molecular orbital, and the Fukui index values. The efficiency of the hetero atoms in terms of the reactivity of the bonds shared with the carbon atom is also demonstrated by bond length evaluated. The molecule has high global softness, EHOMO and lower energy gap values of 2.454, -5.196 and 4.907eV respectively. It can be employed in minimizing corrosion of mild steel in corrosion environments due to its adsorption potentials Additionally, at the temperature under consideration, the molecule's adsorption capacity closely matches the binding energy of the molecule.