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Molecule
2,3-Dihydro-2-Thioxo-6-(Trifluoromethyl)-4(1H)-Pyrimidinone
CAS: 368-54-7 · C5H3F3N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 368-54-7
- Molecular Formula
- C5H3F3N2OS
- Molecular Mass
- 196.15 g/mol
Identifiers
CAS Registry Number
368-54-7
SMILES
Oc1cc(C(F)(F)F)nc(S)n1
InChI Key
YZAOETRYQWFEOY-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
Names and Synonyms
- 2,3-Dihydro-2-Thioxo-6-(Trifluoromethyl)-4(1H)-Pyrimidinone Systematic Name
- 4(1H)-Pyrimidinone, 2,3-dihydro-2-thioxo-6-(trifluoromethyl)- Synonym
- Uracil, 2-thio-6-(trifluoromethyl)- Synonym
- 2,3-Dihydro-2-thioxo-6-(trifluoromethyl)-4(1H)-pyrimidinone Synonym
- 6-Trifluoromethyl-2-thiouracil Synonym
- NSC 400847 Synonym
- 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol Synonym
- 2-Sulfanylidene-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidin-4-one Synonym
- 2-Sulfanyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one Synonym
- 2-Thioxo-6-trifluoromethyl-2,3-dihydro-1H-pyrimidin-4-one Synonym
- 2-Sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol Synonym
- 2-Sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one Synonym
- 2-Mercapto-6-trifluoromethyl-3H-pyrimidin-4-one Synonym
- 2-Sulfanyl-6-(trifluoromethyl)-1,4-dihydropyrimidin-4-one Synonym
- 2-Mercapto-6-(trifluoromethyl)pyrimidin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.15 g/mol | CAS Common Chemistry |
| 196.15300000000002 g/mol | RDKit | |
| 196.153 g/mol | RDKit | |
| 196.146 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(NC(=S)N1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YZAOETRYQWFEOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247-249 °C | CAS Common Chemistry |
| Name | 2,3-Dihydro-2-thioxo-6-(trifluoromethyl)-4(1H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| LogP | 1.4896999999999998 | RDKit |
| 1.4897 | RDKit | |
| 1.45 | chempirical lib | |
| Molar Refractivity | 35.95080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 195.991818376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 196.15 g/mol. Edit any field — others recompute live.
