A new type of naphthoyl-thiourea derivative namely N-(5-methylpyridine)-N 0 -(1-naphthoyl) thiourea (NT) was successfully synthesized prior to form conductive layer in organic light emitting diode (OLED). The structure of compound was determined via single crystal X-ray crystallography analysis and spectroscopically characterized by infrared spectroscopy, 1 H and 13 C nuclear magnetic resonance, UV-Vis, UV-fluorescence, cyclic voltammetry analysis as well evaluated theoretically via Gaussian 09 software employing DFT approach with set of basis function B3LYP/6-31G (d,p). In turn, the compound was deposited onto ITO substrate through electrochemical deposition method prior the electrical conductivity and performance as OLED was investigated via Four Point Probe and Two Point Probe. From the crystal structure, NT crystallizes as triclinic crystal system in P-1 space group, unit cell parameters a = 7.4916(5) Å , b = 9.4050(7) Å , c = 12.0584(9) Å , a = 69.685 (7)°, b = 82.130 (6)°and c = 71.917 (7)°. The conductivity analysis of NT performed better and exhibited semiconductor material; 0.231 Scm -1 under dark condition which indicates this single molecular system can act as potential OLEDs.Graphical Abstract This contribution reports on the design, preparation, and characterization of new type of naphthoyl-thiourea derivative namely N-(5-methylpyridine)-N 0 -(1-naphthoyl) thiourea (NT) prior acting as potential Organic Light Emitting Diode (OLED).