Yeo, Chien Ing * and Tiekink, Edward R. T. * (2018) N-(4-Bromophenyl)methoxycarbothioamide. Molbank, 2018 (3). M1012. ISSN 1422-8599

N 4 Bromophenyl.pdf

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Official URL: http://doi.org/10.3390/M1012


The synthesis, spectroscopic and crystallographic characterisation of the title compound, O-methyl-N-4-bromophenyl thiocarbamate, MeOC(=S)N(H)PhBr-4 (1), are described. Spectroscopy confirmed the formation of the compound and the molecular structure was determined crystallographically. Two independent but chemically similar molecules comprise the asymmetric unit of 1. The C-S and C-N bond lengths confirm the presence of the thioamide tautomer. The thione-S and amide-N-H atoms are syn, enabling the formation of amide-N-H . . . S(thione) hydrogen bonds between the two independent molecules that generates a two-molecule aggregate via an eight-membered { . . . HNCS}2 synthon. The aggregates are connected into a three-dimensional architecture via weak intermolecular interactions, including Br. . . π(4-bromophenyl), S . . . π(4-bromophenyl), and weak Br. . . S halogen bonding contacts. The overall molecular conformation, thioamide tautomer, and the presence of amide-N-H . . . S(thione) hydrogen bonding in the crystal conform with expectation for this class of compound.

Item Type: Article
Uncontrolled Keywords: carbothioamide; thiocarbamate; X-ray crystallography; hydrogen bonding
Subjects: Q Science > QD Chemistry
Divisions: Sunway University > School of Engineering and Technology [formerly School of Science and Technology until 2020] > Research Centre for Crystalline Materials moved to SMLS wef 2021
Depositing User: Dr Janaki Sinnasamy
Related URLs:
Date Deposited: 21 Aug 2018 01:05
Last Modified: 12 Oct 2020 07:46
URI: http://eprints.sunway.edu.my/id/eprint/886

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