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Methylthiouracil
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
Names and Synonyms:
Methylthiouracil
4(1H)-Pyrimidinone, 2,3-dihydro-6-methyl-2-thioxo-
Uracil, 6-methyl-2-thio-
2,3-Dihydro-6-methyl-2-thioxo-4(1H)-pyrimidinone
Alkiron
Antibason
Basecil
2-Mercapto-6-methylpyrimidin-4-one
Metacil
Methiacil
Methicil
Methiocil
6-Methyl-2-thio-2,4-(1H,3H)-pyrimidinedione
6-Methyl-2-thiouracil
Methylthiouracil
MTU
Muracil
Prostrumyl
Strumacil
Thimecil
6-Thio-4-methyluracil
Methacil
2-Mercapto-4-methyl-6-hydroxypyrimidine
6-Methyl-2-mercaptouracil
2-Mercapto-6-methylpyrimidyl-4-one
6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine
4-Methyl-2-thiouracil
2-Thio-6-methyluracil
Thyreonorm
4-Hydroxy-2-mercapto-6-methylpyrimidine
Tiorale M
Thiothymin
Orcanon
Tiomeracil
2-Mercapto-6-methyl-4-pyrimidinol
4-Hydroxy-6-methyl-2-mercaptopyrimidine
Metiur
Tiotiron
Muracin
Thiothyron
Thiomecil
NSC 193526
Basethyrin
Thiuryl
USAF-EK 6454
Thiomidil
NSC 9378
Thioryl
Thyril
NSC 314271
4-Hydroxy-6-methylpyrimidine-2(1H)-thione
6-Methyl-2-thioxopyrimidin-4-one
2-Mercapto-6-methylpyrimidin-4(3H)-one
Identifiers:
SMILES:
Cc1cc(O)nc(S)n1
InChI:
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
Key Properties
Melting Point
330 °C (decomp)
CAS Common Chemistry
Density
1.50 g/cm³
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 | 142.18 g/mol | CAS Common Chemistry |
| 142.18300000000002 g/mol | RDKit | |
| 142.020083812 g/mol | RDKit | |
| 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 |
| LogP | 0.7793199999999998 | RDKit |
| Molar Refractivity | 35.6858 | RDKit |
