Weakly bonded cluster structures of N,N′-dimethylethyleneurea and water

► Six conformations of dimethylethyleneurea dimer-single water system were studied. ► Dimethylethyleneurea dimer formation is preferred against the dimethyl-ethyleneurea-water pair. ► Dimethylethyleneurea molecules can form contact pairs in dilute aqueous solutions.