Synthesis, spectroscopic characterization, mass spectrometry, and crystal structure of N-{[(4-bromophenyl)amino]carbonothioyl}benzamide

Authors: SOHAIL SAEED, NAGHMANA RASHID, MOAZZAM BHATTI, PETER JONES

Abstract: N-{[(4-bromophenyl)amino]carbonothioyl}benzamide was synthesized and characterized by IR, ^1H- and ^{13}C-NMR, mass spectrometry, and elemental analysis. The crystal structure was determined from single crystal X-ray diffraction data. It crystallizes in monoclinic space group P2_1/n with unit cell dimensions a = 13.822(3) Å, b = 5.927(2) Å, c = 16.642(3) Å, and \beta = 103.963(3)°. There is a strong intramolecular hydrogen bond of the type N__H \Lambda O, with an H\Lambda O distance of 2.6129 (11) Å. The mass fragmentation pattern is also discussed.

Keywords: Thiourea derivative, X-ray structure determination, mass fragmentation

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