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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 Weight:
142.18300000000002 g/mol
Names and Synonyms:
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
Basethyrin
Synonym
Thiuryl
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
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.18 g/mol | Legacy Database |
| density | 1.50 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1C=C(NC(=S)N1)C None | Legacy Database |
| cas-density | 1.498 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=HWGBHCRJGXAGEU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 330 °C (decomp) None | Legacy Database |
| cas-name | Methylthiouracil None | Legacy Database |
| LogP | 0.7793199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.18300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.020083812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.6858 | RDKit |