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Molecule
6-Amino-2-Thiouracil
CAS: 1004-40-6 · C4H5N3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1004-40-6
- Molecular Formula
- C4H5N3OS
- Molecular Mass
- 143.17 g/mol
Identifiers
CAS Registry Number
1004-40-6
SMILES
Nc1cc(O)nc(S)n1
InChI Key
YFYYRKDBDBILSD-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
Names and Synonyms
- 6-Amino-2-Thiouracil Systematic Name
- 2-Thio-4-amino-6-hydroxypyrimidine Synonym
- 4-Amino-2-thiouracil Synonym
- AB 48 Synonym
- 4-Amino-6-hydroxy-2-mercaptopyrimidine Synonym
- 2-Mercapto-6-aminouracil Synonym
- 2-Thio-6-aminouracil Synonym
- 2-Mercapto-4-amino-6-hydroxypyrimidine Synonym
- 6-Amino-2-thiouracil Synonym
- 6-Amino-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine Synonym
- 6-Amino-2-mercapto-4-pyrimidinol Synonym
- 6-Amino-4-hydroxy-2-mercaptopyrimidine Synonym
- 4-Amino-6-hydroxy-2-thiopyrimidine Synonym
- 4-Amino-6-hydroxy-2-sulfanylpyrimidine Synonym
- NSC 1587 Synonym
- NSC 202018 Synonym
- NSC 321193 Synonym
- NSC 321194 Synonym
- 4(1H)-Pyrimidinone, 6-amino-2,3-dihydro-2-thioxo- Synonym
- Uracil, 6-amino-2-thio- Synonym
- 6-Amino-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone Synonym
- 4-Hydroxy-6-amino-2-mercaptopyrimidine Synonym
- 6-Amino-2-mercapto-4(3H)-pyrimidinone Synonym
- 6-Amino-2-sulfanyl-4(3H)-pyrimidinone Synonym
- 6-Aminothiouracil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.17 g/mol | CAS Common Chemistry |
| 143.17100000000002 g/mol | RDKit | |
| 143.171 g/mol | RDKit | |
| 143.164 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(N)NC(=S)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YFYYRKDBDBILSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >295 °C | CAS Common Chemistry |
| Name | 6-Amino-2-thiouracil | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.03 Ų | RDKit |
| LogP | 0.053100000000000036 | RDKit |
| 0.0531 | RDKit | |
| Molar Refractivity | 35.36120000000001 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 143.01533278 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.
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MW = 143.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3OS.
