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2-Thiouracil
CAS: 141-90-2 | C4H4N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-90-2
Molecular Formula:
C4H4N2OS
Molecular Mass:
128.16 g/mol
Names and Synonyms:
2-Thiouracil
4(1H)-Pyrimidinone, 2,3-dihydro-2-thioxo-
Uracil, 2-thio-
2,3-Dihydro-2-thioxo-4(1H)-pyrimidinone
6-Hydroxy-2-mercaptopyrimidine
2-Mercapto-4-hydroxypyrimidine
2-Thiouracil
Thiouracil
2-Mercapto-4-pyrimidinol
Antagothyroil
Deracil
Nobilen
4-Hydroxy-2-pyrimidinethiol
4-Hydroxy-2-mercaptopyrimidine
2-Mercapto-4-pyrimidinone
NSC 19473
NSC 290412
NSC 290413
NSC 290414
2-Thioxo-2,3-dihydropyrimidin-4(1H)-one
2-Sulfanyl-3,4-dihydropyrimidin-4-one
2-Sulfanylidene-1H-pyrimidin-4-one
2-Sulfanylpyrimidin-4-ol
2-Sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
2-Mercapto-3H-pyrimidin-4-one
2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one
Identifiers:
SMILES:
Oc1ccnc(S)n1
InChI:
InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Key Properties
Melting Point
>340 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.16 g/mol | CAS Common Chemistry |
| 128.15599999999998 g/mol | RDKit | |
| 128.004433748 g/mol | RDKit | |
| 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 |
| LogP | 0.47089999999999993 | RDKit |
| Molar Refractivity | 30.9488 | RDKit |
