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Molecule
Thymine
CAS: 65-71-4 · C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65-71-4
- Molecular Formula
- C5H6N2O2
- Molecular Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
65-71-4
SMILES
Cc1cnc(O)nc1O
InChI Key
RWQNBRDOKXIBIV-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Names and Synonyms
- Thymine Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-methyl- Synonym
- Thymine Synonym
- 5-Methyl-2,4(1H,3H)-pyrimidinedione Synonym
- 2,4-Dihydroxy-5-methylpyrimidine Synonym
- 5-Methyluracil Synonym
- 5-Methyl-2,4-dihydroxypyrimidine Synonym
- 5-Methylpyrimidine-2,4-dione Synonym
- 5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione Synonym
- NSC 14705 Synonym
- NSC 168663 Synonym
- 4-Hydroxy-5-methylpyrimidin-2(1H)-one Synonym
- 2-Hydroxy-5-methyl-3,4-dihydropyrimidin-4-one Synonym
- 2-Hydroxy-5-methyl-1,4-dihydropyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11499999999998 g/mol | RDKit | |
| 126.115 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thymine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=C(C(=O)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 316 °C | CAS Common Chemistry |
| Name | Thymine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.19621999999999984 | RDKit |
| 0.1962 | RDKit | |
| Molar Refractivity | 30.09859999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 126.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.11 g/mol. Edit any field — others recompute live.
Related
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4,6(1H,5H)-Pyrimidinedione, 2-methyl-
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3,6-Pyridazinedione, 1,2-dihydro-1-methyl-
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