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6-Amino-2-Thiouracil
CAS: 1004-40-6 | C4H5N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1004-40-6
Molecular Formula:
C4H5N3OS
Molecular Mass:
143.17 g/mol
Names and Synonyms:
6-Amino-2-Thiouracil
2-Thio-4-amino-6-hydroxypyrimidine
4-Amino-2-thiouracil
AB 48
4-Amino-6-hydroxy-2-mercaptopyrimidine
2-Mercapto-6-aminouracil
2-Thio-6-aminouracil
2-Mercapto-4-amino-6-hydroxypyrimidine
6-Amino-2-thiouracil
6-Amino-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine
6-Amino-2-mercapto-4-pyrimidinol
6-Amino-4-hydroxy-2-mercaptopyrimidine
4-Amino-6-hydroxy-2-thiopyrimidine
4-Amino-6-hydroxy-2-sulfanylpyrimidine
NSC 1587
NSC 202018
NSC 321193
NSC 321194
4(1H)-Pyrimidinone, 6-amino-2,3-dihydro-2-thioxo-
Uracil, 6-amino-2-thio-
6-Amino-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone
4-Hydroxy-6-amino-2-mercaptopyrimidine
6-Amino-2-mercapto-4(3H)-pyrimidinone
6-Amino-2-sulfanyl-4(3H)-pyrimidinone
6-Aminothiouracil
Identifiers:
SMILES:
Nc1cc(O)nc(S)n1
InChI:
InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
Key Properties
Melting Point
>295 °C
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 | 143.17 g/mol | CAS Common Chemistry |
| 143.17100000000002 g/mol | RDKit | |
| 143.01533278 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 35.36120000000001 | RDKit |
