International Science Community Association Research Journal of Chemical Sciences 2231-606X 8 7 2018 07 18 Conformational study of (E)-4-{1-[2-(carbamothioyl) hydrazin-1-ylidene] ethyl}-phenyl-4-methylbenzoate (C17H17N3O2S) 15 22 EN Mohamed A. El-Sayed 1 Chemistry Department, Faculty of Science, Alexandria University, Alexandria, Egypt Ahmed H. Abdel- Salam 2 Chemistry Department, Faculty of Science, Alexandria University, Alexandria, Egypt and Chemistry Department, Faculty of Science, University of Jeddah, Jeddah, Saudi Arabia Hemmat A. El-Badawy 3 Chemistry Department, Faculty of Science, Alexandria University, Alexandria, Egypt Ali El- Dissouky 4 Chemistry Department, Faculty of Science, Alexandria University, Alexandria, Egypt Otache Monday Abel 1 Department of Industrial Chemistry, Michael and Cecilia Ibru University, Delta State, Nigeria Chiegeiro Precious Chinomso 2 Department of Biochemistry, Michael and Cecilia Ibru University, Delta State, Nigeria Birma Godwin Johuel 3 Department of Petroleum Analysis Laboratory, Petroleum Training Institute, Effurun Hounfodji J.W. 1 Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin Kpotin A.G. 2 Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin Kanhounnon G.W. 3 Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin Kuevi U.A. 4 Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin Kpota-Houngue A. 5 Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin Atohoun S.Y.G. 6 Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin Mensah J.B. 7 Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin > Research Paper 2018 4 26 2018 07 18 The (E)-4-{1-[2-(carbamothioyl) hydrazin-1-ylidene] ethyl}-phenyl 4-methylbenzoate is a thiosemicarbazone of C17H17N3O2S formula. As several thiosemicarbazones, it has some pharmacological properties. By HF and DFT/B3LYP methods as implemented in the gaussian 09, in the 6-31G, 6-311G, 6-31G (d, p) and 6-311G (d, p) basis set, the structural study of this molecule was performed. Among the molecule conformers modelled, the calculated values of geometrical parameters of two are very close to crystallographic data. Besides, the trypanocide activity of both conformers has been evaluated with a predicting model established by DFT/B3LYP/6-31G (d, p) calculations. Copyright@ International Science Community Association