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N-(4-Bromophenyl)methoxycarbothioamide

Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, No. 5 Jalan Universiti, Bandar Sunway 47500, Selangor Darul Ehsan, Malaysia
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Molbank 2018, 2018(3), M1012; https://doi.org/10.3390/M1012
Received: 26 July 2018 / Revised: 13 August 2018 / Accepted: 13 August 2018 / Published: 17 August 2018
(This article belongs to the Section Structure Determination)
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‒HS(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 Brπ(4-bromophenyl), Sπ(4-bromophenyl), and weak BrS halogen bonding contacts. The overall molecular conformation, thioamide tautomer, and the presence of amide-N‒HS(thione) hydrogen bonding in the crystal conform with expectation for this class of compound. View Full-Text
Keywords: carbothioamide; thiocarbamate; X-ray crystallography; hydrogen bonding carbothioamide; thiocarbamate; X-ray crystallography; hydrogen bonding
MDPI and ACS Style

Yeo, C.I.; Tiekink, E.R. N-(4-Bromophenyl)methoxycarbothioamide. Molbank 2018, 2018, M1012.

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