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5-Amino-1H-benzimidazole-2(3H)-thione: mol­ecular, crystal structure and Hirshfeld surface analysis

The title compound, C(7)H(7)N(3)S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its mol­ecular structure. The amino group has pyramidal configuration. In th...

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Autores principales: Rakhmonova, Dilnoza, Gapurova, Lobar, Razzoqova, Surayyo, Kadirova, Shakhnoza, Torambetov, Batirbay, Kadirova, Zukhra, Shishkina, Svitlana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8819443/
https://www.ncbi.nlm.nih.gov/pubmed/35145757
http://dx.doi.org/10.1107/S2056989022000792
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author Rakhmonova, Dilnoza
Gapurova, Lobar
Razzoqova, Surayyo
Kadirova, Shakhnoza
Torambetov, Batirbay
Kadirova, Zukhra
Shishkina, Svitlana
author_facet Rakhmonova, Dilnoza
Gapurova, Lobar
Razzoqova, Surayyo
Kadirova, Shakhnoza
Torambetov, Batirbay
Kadirova, Zukhra
Shishkina, Svitlana
author_sort Rakhmonova, Dilnoza
collection PubMed
description The title compound, C(7)H(7)N(3)S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its mol­ecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent mol­ecules in the asymmetric unit form tetra­mers as a result of N—H⋯S hydrogen bonds. These tetra­mers are linked by N—H⋯N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H⋯H inter­actions as well as S⋯H/H⋯S and C⋯H/H⋯C contacts associated with X—H⋯S hydrogen bonds and X—H⋯C(π) inter­actions.
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spelling pubmed-88194432022-02-09 5-Amino-1H-benzimidazole-2(3H)-thione: mol­ecular, crystal structure and Hirshfeld surface analysis Rakhmonova, Dilnoza Gapurova, Lobar Razzoqova, Surayyo Kadirova, Shakhnoza Torambetov, Batirbay Kadirova, Zukhra Shishkina, Svitlana Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(7)H(7)N(3)S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its mol­ecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent mol­ecules in the asymmetric unit form tetra­mers as a result of N—H⋯S hydrogen bonds. These tetra­mers are linked by N—H⋯N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H⋯H inter­actions as well as S⋯H/H⋯S and C⋯H/H⋯C contacts associated with X—H⋯S hydrogen bonds and X—H⋯C(π) inter­actions. International Union of Crystallography 2022-01-28 /pmc/articles/PMC8819443/ /pubmed/35145757 http://dx.doi.org/10.1107/S2056989022000792 Text en © Rakhmonova et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Rakhmonova, Dilnoza
Gapurova, Lobar
Razzoqova, Surayyo
Kadirova, Shakhnoza
Torambetov, Batirbay
Kadirova, Zukhra
Shishkina, Svitlana
5-Amino-1H-benzimidazole-2(3H)-thione: mol­ecular, crystal structure and Hirshfeld surface analysis
title 5-Amino-1H-benzimidazole-2(3H)-thione: mol­ecular, crystal structure and Hirshfeld surface analysis
title_full 5-Amino-1H-benzimidazole-2(3H)-thione: mol­ecular, crystal structure and Hirshfeld surface analysis
title_fullStr 5-Amino-1H-benzimidazole-2(3H)-thione: mol­ecular, crystal structure and Hirshfeld surface analysis
title_full_unstemmed 5-Amino-1H-benzimidazole-2(3H)-thione: mol­ecular, crystal structure and Hirshfeld surface analysis
title_short 5-Amino-1H-benzimidazole-2(3H)-thione: mol­ecular, crystal structure and Hirshfeld surface analysis
title_sort 5-amino-1h-benzimidazole-2(3h)-thione: mol­ecular, crystal structure and hirshfeld surface analysis
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8819443/
https://www.ncbi.nlm.nih.gov/pubmed/35145757
http://dx.doi.org/10.1107/S2056989022000792
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