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Dihydrothymine
CAS: 696-04-8 | C5H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-04-8
Molecular Formula:
C5H8N2O2
Molecular Weight:
128.13099999999997 g/mol
Names and Synonyms:
Dihydrothymine
2-Hydroxy-5-methyl-5,6-dihydro-1H-pyrimidin-4-one
5-Methyldihydropyrimidine-2,4(1H,3H)-dione
NSC 44131
5,6-Dihydro-5-methyluracil
Dihydrothymine
5,6-Dihydrothymine
5-Methyl-5,6-dihydrouracil
Dihydro-5-methyl-2,4(1H,3H)-pyrimidinedione
Hydrouracil, 5-methyl-
2,4(1H,3H)-Pyrimidinedione, dihydro-5-methyl-
Identifiers:
SMILES:
CC1CN=C(O)N=C1O
InChI:
InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dihydrothymine None | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C(C)CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 260 °C None | Legacy Database |
| cas-name | Dihydrothymine None | Legacy Database |
| wikipedia-name | Dihydrothymine None | Legacy Database |
| LogP | 0.5066 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.13099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.18 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.15859999999999 | RDKit |
