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Molecule
2-(Methylthio)-4(3H)-Pyrimidinone
CAS: 5751-20-2 · C5H6N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5751-20-2
- Molecular Formula
- C5H6N2OS
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
5751-20-2
SMILES
CSc1nccc(O)n1
InChI Key
UYHSQVMHSFXUOA-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
Names and Synonyms
- 2-(Methylthio)-4(3H)-Pyrimidinone Systematic Name
- 4(3H)-Pyrimidinone, 2-(methylthio)- Synonym
- 4(1H)-Pyrimidinone, 2-(methylthio)- Synonym
- 4-Pyrimidinol, 2-(methylthio)- Synonym
- 2-(Methylthio)-4(3H)-pyrimidinone Synonym
- 2-Methylthiouracil Synonym
- 2-(Methylthio)-4-pyrimidone Synonym
- 4-Hydroxy-2-(methylthio)pyrimidine Synonym
- 2-(Methylthio)-4(1H)-pyrimidinone Synonym
- 2-(Methylthio)-4-pyrimidinone Synonym
- 2-(Methylthio)-4-pyrimidinol Synonym
- 2-Methylthio-4-hydroxypyrimidine Synonym
- NSC 125339 Synonym
- NSC 165518 Synonym
- 2-Methylsulfanylpyrimidin-4-ol Synonym
- 2-Methylthio-3H-pyrimidin-4-one Synonym
- 2-Methylsulfanyl-3H-pyrimidin-4-one Synonym
- 2-(Methylthio)pyrimidine-4(3H)-one Synonym
- 2-Methylsulfanyl-1H-pyrimidin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.183 g/mol | RDKit | |
| 144.069 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CN=C(SC)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UYHSQVMHSFXUOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-(Methylthio)-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | 0.9040999999999999 | RDKit |
| 0.9041 | RDKit | |
| Molar Refractivity | 35.4778 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 142.020083812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
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 = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2OS.
