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: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI
2018
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| Subjects: | |
| 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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| Summary: | 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. |
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