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Molecule
Basethyrin
CAS: 56-04-2 · C5H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56-04-2
- Molecular Formula
- C5H6N2OS
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
56-04-2
SMILES
Cc1cc(O)nc(S)n1
InChI Key
HWGBHCRJGXAGEU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
Names and Synonyms
- Basethyrin Synonym
- Thiuryl Synonym
- Methylthiouracil Synonym
- 4(1H)-Pyrimidinone, 2,3-dihydro-6-methyl-2-thioxo- Synonym
- Uracil, 6-methyl-2-thio- Synonym
- 2,3-Dihydro-6-methyl-2-thioxo-4(1H)-pyrimidinone Synonym
- Alkiron Synonym
- Antibason Synonym
- Basecil Synonym
- 2-Mercapto-6-methylpyrimidin-4-one Synonym
- Metacil Synonym
- Methiacil Synonym
- Methicil Synonym
- Methiocil Synonym
- 6-Methyl-2-thio-2,4-(1H,3H)-pyrimidinedione Synonym
- 6-Methyl-2-thiouracil Synonym
- Methylthiouracil Synonym
- MTU Synonym
- Muracil Synonym
- Prostrumyl Synonym
- Strumacil Synonym
- Thimecil Synonym
- 6-Thio-4-methyluracil Synonym
- Methacil Synonym
- 2-Mercapto-4-methyl-6-hydroxypyrimidine Synonym
- 6-Methyl-2-mercaptouracil Synonym
- 2-Mercapto-6-methylpyrimidyl-4-one Synonym
- 6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine Synonym
- 4-Methyl-2-thiouracil Synonym
- 2-Thio-6-methyluracil Synonym
- Thyreonorm Synonym
- 4-Hydroxy-2-mercapto-6-methylpyrimidine Synonym
- Tiorale M Synonym
- Thiothymin Synonym
- Orcanon Synonym
- Tiomeracil Synonym
- 2-Mercapto-6-methyl-4-pyrimidinol Synonym
- 4-Hydroxy-6-methyl-2-mercaptopyrimidine Synonym
- Metiur Synonym
- Tiotiron Synonym
- Muracin Synonym
- Thiothyron Synonym
- Thiomecil Synonym
- NSC 193526 Synonym
- USAF-EK 6454 Synonym
- Thiomidil Synonym
- NSC 9378 Synonym
- Thioryl Synonym
- Thyril Synonym
- NSC 314271 Synonym
- 4-Hydroxy-6-methylpyrimidine-2(1H)-thione Synonym
- 6-Methyl-2-thioxopyrimidin-4-one Synonym
- 2-Mercapto-6-methylpyrimidin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.18300000000002 g/mol | RDKit | |
| 142.183 g/mol | RDKit | |
| 142.176 g/mol | chempirical lib | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.498 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=C(NC(=S)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HWGBHCRJGXAGEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 330 °C (decomp) | CAS Common Chemistry |
| Name | Methylthiouracil | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.7793199999999998 | RDKit |
| 0.7793 | RDKit | |
| Molar Refractivity | 35.6858 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 142.020083812 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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Quick conversion
MW = 142.18 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2OS.
