N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea
The title compound, C12H13N5O2S, 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 arran...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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Blackwell Munksgaard
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/8327 |
| _version_ | 1848745625290539008 |
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| author | Dolzhenko, Anton Tan, G. Koh, L. Dolzhenko, A. Chui, W. |
| author_facet | Dolzhenko, Anton Tan, G. Koh, L. Dolzhenko, A. Chui, W. |
| author_sort | Dolzhenko, Anton |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The title compound, C12H13N5O2S, 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)deg. In the crystal, the molecules form two types of inversion dimers. Intermolecular hydrogen bonds are arranged in R22(6) and R22(8) graph-set motifs, together forming a network parallel to (111). |
| first_indexed | 2025-11-14T06:20:20Z |
| format | Journal Article |
| id | curtin-20.500.11937-8327 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:20:20Z |
| publishDate | 2010 |
| publisher | Blackwell Munksgaard |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-83272017-09-13T16:01:42Z N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea Dolzhenko, Anton Tan, G. Koh, L. Dolzhenko, A. Chui, W. X-ray crystallography thioureas triazoles tautomerism The title compound, C12H13N5O2S, 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)deg. In the crystal, the molecules form two types of inversion dimers. Intermolecular hydrogen bonds are arranged in R22(6) and R22(8) graph-set motifs, together forming a network parallel to (111). 2010 Journal Article http://hdl.handle.net/20.500.11937/8327 10.1107/S1600536810002369 Blackwell Munksgaard fulltext |
| spellingShingle | X-ray crystallography thioureas triazoles tautomerism Dolzhenko, Anton Tan, G. Koh, L. Dolzhenko, A. Chui, W. N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea |
| title | N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea |
| title_full | N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea |
| title_fullStr | N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea |
| title_full_unstemmed | N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea |
| title_short | N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea |
| title_sort | n-carbethoxy-n'-(3-phenyl-1h-1,2,4-triazol-5-yl)thiourea |
| topic | X-ray crystallography thioureas triazoles tautomerism |
| url | http://hdl.handle.net/20.500.11937/8327 |