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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}, C(12)H(13)N(5)O(2)S, 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...

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Detalles Bibliográficos
Autores principales: Dolzhenko, Anton V., Tan, Geok Kheng, Koh, Lip Lin, Dolzhenko, Anna V., Chui, Wai Keung
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979925/
https://www.ncbi.nlm.nih.gov/pubmed/21579840
http://dx.doi.org/10.1107/S1600536810002369
Descripción
Sumario:The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothio­yl]carbamate}, C(12)H(13)N(5)O(2)S, 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 R (2) (2)(6) and R (2) (2)(8) graph-set motifs, together forming a network parallel to (111).