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2-(Methylthio)-4(3H)-Pyrimidinone
CAS: 5751-20-2 | C5H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5751-20-2
Molecular Formula:
C5H6N2OS
Molecular Mass:
142.18 g/mol
Names and Synonyms:
2-(Methylthio)-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 2-(methylthio)-
4(1H)-Pyrimidinone, 2-(methylthio)-
4-Pyrimidinol, 2-(methylthio)-
2-(Methylthio)-4(3H)-pyrimidinone
2-Methylthiouracil
2-(Methylthio)-4-pyrimidone
4-Hydroxy-2-(methylthio)pyrimidine
2-(Methylthio)-4(1H)-pyrimidinone
2-(Methylthio)-4-pyrimidinone
2-(Methylthio)-4-pyrimidinol
2-Methylthio-4-hydroxypyrimidine
NSC 125339
NSC 165518
2-Methylsulfanylpyrimidin-4-ol
2-Methylthio-3H-pyrimidin-4-one
2-Methylsulfanyl-3H-pyrimidin-4-one
2-(Methylthio)pyrimidine-4(3H)-one
2-Methylsulfanyl-1H-pyrimidin-6-one
Identifiers:
SMILES:
CSc1nccc(O)n1
InChI:
InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
Key Properties
Melting Point
199 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.183 g/mol | RDKit | |
| 142.020083812 g/mol | RDKit | |
| 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 |
| LogP | 0.9040999999999999 | RDKit |
| Molar Refractivity | 35.4778 | RDKit |
