3-Methyl-1-{(E)-[1-(4-methyl-pyridin-2-yl)ethyl-idene]amino}-thio-urea: crystal structure and Hirshfeld surface analysis.

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

SUBMITTER: Lai LC 

PROVIDER: S-EPMC5956349 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature