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Title: N-Carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea
Authors: Dolzhenko, A.V. 
Tan, G.K.
Koh, L.L. 
Dolzhenko, A.V. 
Chui, W.K. 
Keywords: Data-to-parameter ratio = 15.9
Mean σ(C-C) = 0.002 Å
R factor = 0.036
Single-crystal X-ray study
T = 100 K
WR factor = 0.095
Issue Date: 2010
Source: Dolzhenko, A.V., Tan, G.K., Koh, L.L., Dolzhenko, A.V., Chui, W.K. (2010). N-Carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea. Acta Crystallographica Section E: Structure Reports Online 66 (3) : o549-o550. ScholarBank@NUS Repository.
Abstract: The title compound, [systematic name: ethyl ({[3-(4-methylphenyl)-1H-1,2,4- triazol-5-yl]amino}carbonothioyl)carbamate], C13H16N 5O2S, exists in the 3-aryl-5-thio-ureido-1H-1,2,4-triazole tautomeric form. The mol-ecular structure is stabilized by intra-molecular hydrogen bonding (N - H⋯S=C between the endocyclic N-bound H atom and the thio-ureido S atom, and N - H⋯O=C within the ethoxy-carbonyl-thio-urea unit), both arranged in an S(6) graph-set motif. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 6.59 (10)°. In the crystal structure, the mol-ecules form two types of centrosymmetric dimers connected by inter-molecular hydrogen bonds; in the first, the N - NH triazole sides of two mol-ecules are connected [R 2 2(6) graph-set motif] and the second is an N - H⋯S=C inter-action between the imide H atoms and the thio-carbonyl S atoms [R 2 2(8) graph-set motif]. Together, they form a network parallel to the (111) plane.
Source Title: Acta Crystallographica Section E: Structure Reports Online
ISSN: 16005368
DOI: 10.1107/S1600536810004289
Appears in Collections:Staff Publications

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