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Molecule
Dihydrothymine
CAS: 696-04-8 · C5H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 696-04-8
- Molecular Formula
- C5H8N2O2
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
696-04-8
SMILES
CC1CN=C(O)N=C1O
InChI Key
NBAKTGXDIBVZOO-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
Names and Synonyms
- Dihydrothymine Common Name
- 2,4(1H,3H)-Pyrimidinedione, dihydro-5-methyl- Synonym
- Hydrouracil, 5-methyl- Synonym
- Dihydro-5-methyl-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Methyl-5,6-dihydrouracil Synonym
- 5,6-Dihydrothymine Synonym
- Dihydrothymine Synonym
- 5,6-Dihydro-5-methyluracil Synonym
- NSC 44131 Synonym
- 5-Methyldihydropyrimidine-2,4(1H,3H)-dione Synonym
- 2-Hydroxy-5-methyl-5,6-dihydro-1H-pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.13099999999997 g/mol | RDKit | |
| 128.131 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrothymine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(C)CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | Dihydrothymine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.5066 | RDKit |
| Molar Refractivity | 34.15859999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 128.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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60
40
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.
External Resources
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MW = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O2.
