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N-(4-Bromophenyl)methoxycarbothioamide

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 independe...

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Main Authors: Yeo, Chien Ing *, Tiekink, Edward R. T. *
Format: Article
Language:English
Published: MDPI 2018
Subjects:
QD Chemistry
Online Access:http://eprints.sunway.edu.my/886/1/N%204%20Bromophenyl.pdf
http://eprints.sunway.edu.my/886/
http://doi.org/10.3390/M1012
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spelling my.sunway.eprints.8862020-10-12T07:46:47Z http://eprints.sunway.edu.my/886/ N-(4-Bromophenyl)methoxycarbothioamide Yeo, Chien Ing * Tiekink, Edward R. T. * QD Chemistry 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. MDPI 2018-08-17 Article PeerReviewed text en http://eprints.sunway.edu.my/886/1/N%204%20Bromophenyl.pdf Yeo, Chien Ing * and Tiekink, Edward R. T. * (2018) N-(4-Bromophenyl)methoxycarbothioamide. Molbank, 2018 (3). M1012. ISSN 1422-8599 http://doi.org/10.3390/M1012 doi:10.3390/M1012
institution Sunway University
building Sunway Campus Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Sunway University
content_source Sunway Institutional Repository
url_provider http://eprints.sunway.edu.my/
language English
topic QD Chemistry
spellingShingle QD Chemistry
Yeo, Chien Ing *
Tiekink, Edward R. T. *
N-(4-Bromophenyl)methoxycarbothioamide
description 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.
format Article
author Yeo, Chien Ing *
Tiekink, Edward R. T. *
author_facet Yeo, Chien Ing *
Tiekink, Edward R. T. *
author_sort Yeo, Chien Ing *
title N-(4-Bromophenyl)methoxycarbothioamide
title_short N-(4-Bromophenyl)methoxycarbothioamide
title_full N-(4-Bromophenyl)methoxycarbothioamide
title_fullStr N-(4-Bromophenyl)methoxycarbothioamide
title_full_unstemmed N-(4-Bromophenyl)methoxycarbothioamide
title_sort n-(4-bromophenyl)methoxycarbothioamide
publisher MDPI
publishDate 2018
url http://eprints.sunway.edu.my/886/1/N%204%20Bromophenyl.pdf
http://eprints.sunway.edu.my/886/
http://doi.org/10.3390/M1012
_version_ 1683233360675078144
score 13.211869

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