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6-Chloro-2-(Methylthio)Pyrimidin-4-Amine
CAS: 1005-38-5 | C5H6ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1005-38-5
Molecular Formula:
C5H6ClN3S
Molecular Mass:
175.64 g/mol
Names and Synonyms:
6-Chloro-2-(Methylthio)Pyrimidin-4-Amine
4-Pyrimidinamine, 6-chloro-2-(methylthio)-
Pyrimidine, 4-amino-6-chloro-2-(methylthio)-
6-Chloro-2-(methylthio)-4-pyrimidinamine
U 8342
4-Amino-6-chloro-2-methylthiopyrimidine
4-Amino-6-chloro-2-methylsulfanylpyrimidine
NSC 19859
6-Chloro-2-methylthiopyrimidin-4-ylamine
6-Chloro-2-(methylthio)pyrimidin-4-amine
(6-Chloro-2-methylsulfanylpyrimidin-4-yl)amine
6-Amino-4-chloro-2-(methylsulfanyl)pyrimidine
6-Chloro-2-methylsulfanyl-pyrimidin-4-amine
Identifiers:
SMILES:
CSc1nc(Cl)cc(=N)[nH]1
InChI:
InChI=1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)
Key Properties
Melting Point
126-127 °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 | 175.64 g/mol | CAS Common Chemistry |
| 175.64400000000003 g/mol | RDKit | |
| 174.997095872 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C(N)C1)SC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ISUXMAHVLFRZQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | 6-Chloro-2-(methylthio)pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 1.2644699999999998 | RDKit |
| Molar Refractivity | 41.2334 | RDKit |
