3-Methyl-1-{(E)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea: crystal structure and Hirshfeld surface analysis

Lai, Lee Chin and Che Nursarah Che AbdulRahman, and M. Ibrahim M.Tahir, and Ravoof, Thahira Begum S. A. and Jotani, Mukesh M. and Tiekink, Edward R. T. * (2018) 3-Methyl-1-{(E)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea: crystal structure and Hirshfeld surface analysis. Acta Crystallographica Section E Crystallographic Communications, 74 (2). pp. 256-260. ISSN 2056-9890

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Abstract

The title disubstituted thiourea derivative, C10H14N4S, features an almost planar imine (E configuration, C3N) core flanked by thiourea (CN2S) and methylpyridyl (C5N) residues (each plane has a r.m.s. deviation of the respective fitted atoms of 0.0066 A ° ). The dihedral angles between the core and the thiourea and pyridyl residues are 20.25 (8) and 7.60 (9)⁰, respectively, indicating twists in the molecule; the dihedral angle between the outer planes is 13.62 (7)⁰. There is an anti-disposition of the amine-N—H atoms which allows for the formation of an intramolecular amine-N—H...N(imine) hydrogen bond that closes an S(5) loop. In the crystal, amine-N—H...N(pyridyl) hydrogen bonds lead to zigzag (glide symmetry) supramolecular chains along the c-axis direction. These are connected into a supramolecular layer propagating in the bc plane by thioamide- N—H...S(thione) hydrogen bonds via eight-membered thioamide {...HNCS}2 synthons.

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