N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea

N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea

The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothioyl]carbamate}, C12H13N5O2S, exists in the 3-phenyl-5-thioureido-1H-1,2,4-triazole tautomeric form stabilized by intramolecular hydrogen bonding between the endocyclic NH H atom and the thioureido S atom. The m...

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Main Authors: Anton V. Dolzhenko, Geok Kheng Tan, Lip Lin Koh, Anna V. Dolzhenko, Wai Keung Chui
Format: Article
Language:English
Published: International Union of Crystallography 2010-02-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536810002369
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spelling doaj-2b4f4213892e420dbdf8abe2b48cb9312020-11-25T02:24:30ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682010-02-01662o425o42510.1107/S1600536810002369N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thioureaAnton V. DolzhenkoGeok Kheng TanLip Lin KohAnna V. DolzhenkoWai Keung ChuiThe title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothioyl]carbamate}, C12H13N5O2S, exists in the 3-phenyl-5-thioureido-1H-1,2,4-triazole tautomeric form stabilized by intramolecular hydrogen bonding between the endocyclic NH H atom and the thioureido S atom. The molecular structure is also stabilized by intramolecular N—H...O=C hydrogen bonds arranged in an S(6) graph-set motif within the carbethoxythiourea moiety. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 7.61 (11)°. In the crystal, the molecules form two types of inversion dimers. Intermolecular hydrogen bonds are arranged in R22(6) and R22(8) graph-set motifs, together forming a network parallel to (111). http://scripts.iucr.org/cgi-bin/paper?S1600536810002369
collection DOAJ
language English
format Article
sources DOAJ
author Anton V. Dolzhenko
Geok Kheng Tan
Lip Lin Koh
Anna V. Dolzhenko
Wai Keung Chui
spellingShingle Anton V. Dolzhenko
Geok Kheng Tan
Lip Lin Koh
Anna V. Dolzhenko
Wai Keung Chui
N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea
Acta Crystallographica Section E
author_facet Anton V. Dolzhenko
Geok Kheng Tan
Lip Lin Koh
Anna V. Dolzhenko
Wai Keung Chui
author_sort Anton V. Dolzhenko
title N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea
title_short N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea
title_full N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea
title_fullStr N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea
title_full_unstemmed N-Carbethoxy-N′-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea
title_sort n-carbethoxy-n′-(3-phenyl-1h-1,2,4-triazol-5-yl)thiourea
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2010-02-01
description The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothioyl]carbamate}, C12H13N5O2S, exists in the 3-phenyl-5-thioureido-1H-1,2,4-triazole tautomeric form stabilized by intramolecular hydrogen bonding between the endocyclic NH H atom and the thioureido S atom. The molecular structure is also stabilized by intramolecular N—H...O=C hydrogen bonds arranged in an S(6) graph-set motif within the carbethoxythiourea moiety. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 7.61 (11)°. In the crystal, the molecules form two types of inversion dimers. Intermolecular hydrogen bonds are arranged in R22(6) and R22(8) graph-set motifs, together forming a network parallel to (111).
url http://scripts.iucr.org/cgi-bin/paper?S1600536810002369
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