Back to Search
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 Weight:
143.17100000000002 g/mol
Names and Synonyms:
6-Amino-2-Thiouracil
6-Amino-2-mercapto-4(3H)-pyrimidinone
6-Amino-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone
6-Amino-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine
6-Amino-2-thiouracil
2-Mercapto-6-aminouracil
AB 48
4-Amino-2-thiouracil
6-Amino-2-sulfanyl-4(3H)-pyrimidinone
4(1H)-Pyrimidinone, 6-amino-2,3-dihydro-2-thioxo-
NSC 321193
6-Amino-2-mercapto-4-pyrimidinol
2-Mercapto-4-amino-6-hydroxypyrimidine
2-Thio-4-amino-6-hydroxypyrimidine
6-Aminothiouracil
Uracil, 6-amino-2-thio-
NSC 321194
NSC 202018
4-Amino-6-hydroxy-2-sulfanylpyrimidine
6-Amino-4-hydroxy-2-mercaptopyrimidine
2-Thio-6-aminouracil
4-Amino-6-hydroxy-2-mercaptopyrimidine
4-Hydroxy-6-amino-2-mercaptopyrimidine
NSC 1587
4-Amino-6-hydroxy-2-thiopyrimidine
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.17100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.01533278 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 72.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.053100000000000036 | RDKit |
| molecular_mass | 143.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(N)NC(=S)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=YFYYRKDBDBILSD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >295 °C None | Legacy Database |
| cas-name | 6-Amino-2-thiouracil None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.36120000000001 | RDKit |
