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Molecule
2-Thiouracil
CAS: 141-90-2 · C4H4N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141-90-2
- Molecular Formula
- C4H4N2OS
- Molecular Mass
- 128.16 g/mol
Identifiers
CAS Registry Number
141-90-2
SMILES
Oc1ccnc(S)n1
InChI Key
ZEMGGZBWXRYJHK-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Names and Synonyms
- 2-Thiouracil Synonym
- 4(1H)-Pyrimidinone, 2,3-dihydro-2-thioxo- Synonym
- Uracil, 2-thio- Synonym
- 2,3-Dihydro-2-thioxo-4(1H)-pyrimidinone Synonym
- 6-Hydroxy-2-mercaptopyrimidine Synonym
- 2-Mercapto-4-hydroxypyrimidine Synonym
- 2-Thiouracil Synonym
- Thiouracil Synonym
- 2-Mercapto-4-pyrimidinol Synonym
- Antagothyroil Synonym
- Deracil Synonym
- Nobilen Synonym
- 4-Hydroxy-2-pyrimidinethiol Synonym
- 4-Hydroxy-2-mercaptopyrimidine Synonym
- 2-Mercapto-4-pyrimidinone Synonym
- NSC 19473 Synonym
- NSC 290412 Synonym
- NSC 290413 Synonym
- NSC 290414 Synonym
- 2-Thioxo-2,3-dihydropyrimidin-4(1H)-one Synonym
- 2-Sulfanyl-3,4-dihydropyrimidin-4-one Synonym
- 2-Sulfanylidene-1H-pyrimidin-4-one Synonym
- 2-Sulfanylpyrimidin-4-ol Synonym
- 2-Sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one Synonym
- 2-Mercapto-3H-pyrimidin-4-one Synonym
- 2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.16 g/mol | CAS Common Chemistry |
| 128.15599999999998 g/mol | RDKit | |
| 128.156 g/mol | RDKit | |
| 128.149 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Thiouracil | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CNC(=S)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEMGGZBWXRYJHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >340 °C (decomp) | CAS Common Chemistry |
| Name | Thiouracil | CAS Common Chemistry |
| 2-Thiouracil | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| LogP | 0.47089999999999993 | RDKit |
| 0.4709 | RDKit | |
| Molar Refractivity | 30.9488 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.004433748 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 = 128.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2OS.
