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Molecule
1,3-Dihydro-1-[2-(Trifluoromethyl)Phenyl]-2H-Imidazole-2-Thione
CAS: 25372-17-2 · C10H7F3N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25372-17-2
- Molecular Formula
- C10H7F3N2S
- Molecular Mass
- 244.24 g/mol
Identifiers
CAS Registry Number
25372-17-2
SMILES
FC(F)(F)c1ccccc1-n1ccnc1S
InChI Key
SHEVDRLIPIJLJW-UHFFFAOYSA-N
InChI
InChI=1S/C10H7F3N2S/c11-10(12,13)7-3-1-2-4-8(7)15-6-5-14-9(15)16/h1-6H,(H,14,16)
Names and Synonyms
- 1,3-Dihydro-1-[2-(Trifluoromethyl)Phenyl]-2H-Imidazole-2-Thione Synonym
- 2H-Imidazole-2-thione, 1,3-dihydro-1-[2-(trifluoromethyl)phenyl]- Synonym
- Imidazole-2-thiol, 1-(α,α,α-trifluoro-o-tolyl)- Synonym
- 1,3-Dihydro-1-[2-(trifluoromethyl)phenyl]-2H-imidazole-2-thione Synonym
- 1-[2-(Trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.24 g/mol | CAS Common Chemistry |
| 244.241 g/mol | RDKit | |
| 245.242 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1N2C=CNC2=S | CAS Common Chemistry |
| InChI | InChI=1S/C10H7F3N2S/c11-10(12,13)7-3-1-2-4-8(7)15-6-5-14-9(15)16/h1-6H,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SHEVDRLIPIJLJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydro-1-[2-(trifluoromethyl)phenyl]-2H-imidazole-2-thione | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.1798000000000006 | RDKit |
| 3.1798 | RDKit | |
| Molar Refractivity | 55.818000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 244.028203884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 244.24 g/mol. Edit any field — others recompute live.
