"Lipinski's rule of five" was formulated on the basis of the evaluation of an impressive number of biologically active chemical compounds. Nowadays, this rule is widely used to evaluate the pharmacological potential of chemical compounds, in order to discover new therapeutic agents. "Lipinski's rule of five" is also called Ab initio, as it is theoretical basis allows to calculate a series of physical parameters by computer simulation. The use of computer modeling to evaluate the physical properties of chemical compounds offers new insights into the assembly of new efficient therapeutic compounds and therefore allows saving time and resources. Hydrazinecarbothioamide derivatives represent novel pharmacophores. The presence of S(sulfur) and N(nitrogen) atoms in their molecular structures gives them an enormous potential for assembling an impressive range of new compounds with promising biological properties. Evaluation of the potential biological properties of a series of N-(methylphenyl)hydrazinecarbothioamides was performed by means of the computational program Molinspiration. Parameters such as: partition coefficient (logP) also called lipophilicity index, molecular mass, number of hydrogen bond donor and acceptor atoms (LH) and polar surface area (SP) were calculated.All evaluated compounds have parameters that fall within the "Lipinski's rule of five ", therefore it is recommended to be tested for in vitro biological activity.