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2,4-Di-chloro-N-[eth-yl(2-hy-droxy-eth-yl)carbamo-thio-yl]benzamide.

ABSTRACT: In the title compound, C12H14Cl2N2O2S, the mol-ecule adopts a cis conformation with respect to the di-chloro-benzoyl group against the thiono group about the C-N bond. However, the di-chloro-benzene group and the thio-urea moiety are twisted by 75.41?(8)°. An intra-molecular N-H?O hydrogen bond occurs between the amido H atom and hydroxyl O atom. In the crystal, O-H?S and O-H?O hydrogen bonds link the molecules, forming chains along the b-axis direction.

SUBMITTER: Yamin BM

PROVIDER: S-EPMC3914078 | biostudies-literature |

REPOSITORIES: biostudies-literature

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N-[Eth-yl(2-hy-droxy-eth-yl)carbamo-thio-yl]-3-fluoro-benzamide.

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Project description:The title di-substituted thio-urea, C12H16N2O3S, has the hy-droxy-lethyl and ethyl benzoate substituents bound to the same amine-N atom, and is twisted, having a (+)syn-clinal conformation with the Namine-C-C-O(hydroxyl, carbon-yl) torsion angles of 49.39?(13) and 59.09?(12)°, respectively; the dihedral angle between the almost planar CN2S core and the pendent benzene ring is 69.26?(4)°. In the crystal, supra-molecular layers propagating in the ac plane are formed via a combination of hydroxyl-O-H?S(thione), amine-N-H?O(hydroxyl, carbon-yl) hydrogen-bonds. The layers stack along the b axis with inter-digitation of the benzene rings allowing the formation of ?-? stacking [inter-centroid separation = 3.8722?(7)?Å] and parallel C=O?? inter-actions. A computational chemistry study shows the conventional hydrogen bonding in the crystal leads to significant electrostatic stabilization but dispersion terms are also apparent, notably through the inter-actions involving the benzene residue.

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