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N-Carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea.

Dolzhenko AV, Tan GK, Koh LL, Dolzhenko AV, Chui WK - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: 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.

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ABSTRACT
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.

No MeSH data available.


Related in: MedlinePlus

Synthesis of N-carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5- yl]thiourea.
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Fap3: Synthesis of N-carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5- yl]thiourea.


N-Carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea.

Dolzhenko AV, Tan GK, Koh LL, Dolzhenko AV, Chui WK - Acta Crystallogr Sect E Struct Rep Online (2010)

Synthesis of N-carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5- yl]thiourea.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC2983713&req=5

Fap3: Synthesis of N-carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5- yl]thiourea.
Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
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.

No MeSH data available.


Related in: MedlinePlus