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Molecule
6-Phenyl-2-Thiouracil
CAS: 36822-11-4 · C10H8N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36822-11-4
- Molecular Formula
- C10H8N2OS
- Molecular Mass
- 204.25 g/mol
Identifiers
CAS Registry Number
36822-11-4
SMILES
Oc1cc(-c2ccccc2)nc(S)n1
InChI Key
XEKNACRTWJHOCE-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
Names and Synonyms
- 6-Phenyl-2-Thiouracil Systematic Name
- 4(1H)-Pyrimidinone, 2,3-dihydro-6-phenyl-2-thioxo- Synonym
- Uracil, 6-phenyl-2-thio- Synonym
- 2,3-Dihydro-6-phenyl-2-thioxo-4(1H)-pyrimidinone Synonym
- 6-Phenyl-2-thiouracil Synonym
- 6-Phenylthiouracil Synonym
- 2-Mercapto-6-phenylpyrimidin-4-ol Synonym
- Fenucil Synonym
- NSC 163991 Synonym
- NSC 42600 Synonym
- 2-Mercapto-6-phenyl-1H-pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.25 g/mol | CAS Common Chemistry |
| 204.254 g/mol | RDKit | |
| 204.247 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(NC(=S)N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XEKNACRTWJHOCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263-264.5 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Phenyl-2-thiouracil | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| LogP | 2.1378999999999997 | RDKit |
| 2.1379 | RDKit | |
| Molar Refractivity | 56.38480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.035733876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 204.25 g/mol. Edit any field — others recompute live.
