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Molecule
1,3-Dihydro-1-Phenyl-2H-Imidazole-2-Thione
CAS: 17452-09-4 · C9H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17452-09-4
- Molecular Formula
- C9H8N2S
- Molecular Mass
- 176.24 g/mol
Identifiers
CAS Registry Number
17452-09-4
SMILES
Sc1nccn1-c1ccccc1
InChI Key
VXEUGLRMYAXWKM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12)
Names and Synonyms
- 1,3-Dihydro-1-Phenyl-2H-Imidazole-2-Thione Synonym
- 2H-Imidazole-2-thione, 1,3-dihydro-1-phenyl- Synonym
- Imidazole-2-thiol, 1-phenyl- Synonym
- 4-Imidazoline-2-thione, 1-phenyl- Synonym
- 1,3-Dihydro-1-phenyl-2H-imidazole-2-thione Synonym
- 1-Phenyl-2-mercaptoimidazole Synonym
- 2-Mercapto-1-phenylimidazole Synonym
- 1-Phenyl-2,3-dihydroimidazole-2-thione Synonym
- NSC 513730 Synonym
- 1-Phenyl-1H-imidazole-2-thiol Synonym
- 1-Phenyl-1H-imidazole-2(3H)-thione Synonym
- 1-Phenyl-2,3-dihydro-1H-imidazole-2-thione Synonym
- 1-Phenyl-1,3-dihydro-imidazole-2-thione Synonym
- 3-Phenyl-1H-imidazole-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.24 g/mol | CAS Common Chemistry |
| 176.244 g/mol | RDKit | |
| 177.122 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NC=CN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VXEUGLRMYAXWKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-1-phenyl-2H-imidazole-2-thione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.1609999999999996 | RDKit |
| 2.161 | RDKit | |
| Molar Refractivity | 50.816000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.040819256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 176.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2S.
