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

Anton V. Dolzhenko, Geok Kheng Tan, Lip Lin Koh, Anna V. Dolzhenko, Wai Keung Chui

Research output: Contribution to journalArticleOtherpeer-review

5 Citations (Scopus)

Abstract

The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol- 5-yl)carbamothio-yl]carbamate}, C12H13N5O 2S, exists in the 3-phenyl-5-thio-ureido-1H-1,2,4-triazole tautomeric form stabilized by intra-molecular hydrogen bonding between the endocyclic NH H atom and the thio-ureido S atom. The mol-ecular structure is also stabilized by intra-molecular N - H⋯O=C hydrogen bonds arranged in an S(6) graph-set motif within the carbethoxy-thio-urea 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. Inter-molecular hydrogen bonds are arranged in R 2 2(6) and R 2 2(8) graph-set motifs, together forming a network parallel to (111).

Original languageEnglish
Pages (from-to)425
Number of pages1
JournalActa Crystallographica Section E: Structure Reports Online
Volume66
Issue number2
DOIs
Publication statusPublished - 2010
Externally publishedYes

Keywords

  • Data-to-parameter ratio = 15.9
  • Mean σ(C-C) = 0.002 Å
  • R factor = 0.040
  • Single-crystal X-ray study
  • T = 100 K
  • WR factor = 0.102

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