THE TITLE COMPOUND, [SYSTEMATIC NAME: ethyl ({[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]amino}carbonothioyl)carbamate], C(13)H(16)N(5)O(2)S, 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.
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983713 | PMC |
http://dx.doi.org/10.1107/S1600536810004289 | DOI Listing |
IUCrdata
November 2024
School of Chemistry and Physics, University of KwaZulu Natal, Private Bag X54001, Westville, Durban, 4000, South Africa.
In the title compound, CHNO, the N atoms of the pyridine rings exhibit a typical - arrangement: the dihedral angles between the central pyridine ring and the peripheral rings are 22.24 (4) and 2.38 (4)°.
View Article and Find Full Text PDFActa Crystallogr C Struct Chem
November 2024
Instituto de Física de São Carlos, Universidade de São Paulo, USP, Avenida Trabalhador São-Carlense, No. 400 Parque Arnold Schmidt - CEP 13566-590, São Carlos, SP, Brazil.
Acta Crystallogr E Crystallogr Commun
April 2024
Department of Chemistry, Asthagiri Herbal Research Foundation, Perungudi Industrial Estate, Chennai 600 096, Tamilnadu, India.
The title compound, CHNOS, adopts an configuration with respect to the C=N bond. The propionate group adopts an anti-periplanar () conformation. There are short intra-molecular N-H⋯N and C-H⋯O contacts, forming (5) and (6) ring motifs, respectively.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
April 2024
Institut für Anorganische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Gerhard-Domagk-Strasse 1, D-53121 Bonn, Germany.
The title compound (CHNS, common name: -jasmone 4-ethyl-thio-semicarbazone) was synthesized by the equimolar reaction of -jasmone and 4-ethyl-thio-semicarbazide in ethanol facilitated by acid catalysis. There is one crystallographically independent mol-ecule in the asymmetric unit, which shows disorder of the terminal ethyl group of the jasmone carbon chain [site-occupancy ratio = 0.911 (5):0.
View Article and Find Full Text PDFIUCrdata
January 2024
Institut für Anorganische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Gerhard-Domagk-Strasse 1, D-53121 Bonn, Germany.
The equimolar and hydro-chloric acid-catalysed reaction between -jasmone and 4-methyl-thio-semicarbazide in ethano-lic solution yields the title compound, CHNS (common name: -jasmone 4-methyl-thio-semicarbazone). Two mol-ecules with all atoms in general positions are present in the asymmetric unit. In one of them, the carbon chain is disordered [site occupancy ratio = 0.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!