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New benzoylthiourea derivative, N -(4-formylpiperazine-1-carbonothioyl)benzamide was prepared by the reaction of benzoylisothiocyanate with 1-piperazinecarboxaldehyde in acetone as solvent. The compound was characterized by FT-IR and multinuclear 1 H and 13 C NMR spectroscopy techniques. The benzoylthiourea molecule was obtained in crystalline form by recrystallization in DMSO. Single crystal X-ray diffraction study indicates that compound crystallized in triclinic crystal system and crystal data for C 13 H 15 N 3 O 2 S, space group P-1 (no. 2), a  = 7.3016(9) A, b  = 7.7380(9) A, c  = 12.9815(16) A, α  = 103.581(4)°, β  = 102.153(4)°, γ  = 102.409(4)°, V  = 669.46(14) A 3 , Z  = 2, T  = 296(2) K, μ(MoKα) = 0.243 mm -1 , Dcalc  = 1.376 g/cm 3 , 31184 reflections measured (6.72° ≤ 2Θ ≤ 53.46°), 2822 unique ( R int = 0.0582) which were used in all calculations. The final R 1 was 0.0501 (>2σ(I)) and wR 2 was 0.1493 (all data). Intramolecular N-H···O hydrogen bond is stabilized the trans geometry of the thiono and the carbonyl groups. The heterocyclic piperazine ring makes a dihedral angle of 48.50(15)° with the benzene ring. Antioxidant test by DPPH method showed that compound exhibits good antioxidant activity of about 75%.

Synthesis, crystal structure and antioxidant evaluation of N-(4-formylpiperazine-1-carbonothioyl)benzamide