Molecular properties
- Formula
- C5H6N2O2
- Molar mass
- 126.11 g·mol−1
- Exact mass
- 126.0429 Da
- 4
- 2
- 2
- 58.20 Ų
- -0.6 (PubChem computed XLogP3-AA descriptor)
- CAS
- 65-71-4
- PubChem CID
- 1135
Molecule record
thymine
C5H6N2O2
126.11 g/mol
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Amide
Amine
Aromatic ring
Phenol
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | -0.6 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 2,4(1H,3H)-Pyrimidinedione, 5-methyl-
- 2,4-Dihydroxy-5-methylpyrimidine
- 200-616-1
- 5 Methyluracil
- 5-Methyl Uracil
- 5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
- 5-methyl-1H-pyrimidine-2,4-dione
- 5-methyl-2,4(1H,3H)-pyrimidinedione
Show all 23 synonyms
- 5-methylpyrimidine-2,4(1H,3H)-dione
- 5-methyluracil
- 65-71-4
- CHEBI:17821
- DTXCID4030914
- DTXSID4052342
- MFCD00006026
- NSC-14705
- NSC-168663
- NSC14705
- QR26YLT7LT
- RefChem:6308
- Thymin
- Thymin (purine base)
- Thymine anhydrate
Structure identifiers
- Canonical SMILES
- CC1=CNC(=O)NC1=O
- Isomeric SMILES
- CC1=CNC(=O)NC1=O
- InChI
- InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
- InChIKey
- RWQNBRDOKXIBIV-UHFFFAOYSA-N
- PubChem CID
- 1135
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3350 cm−1broad O-H (simulated)
1660 cm−1amide C=O (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for thymine; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for thymine; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.