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Molecule
6-Chloro-2-(Methylthio)Pyrimidin-4-Amine
CAS: 1005-38-5 · C5H6ClN3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1005-38-5
- Molecular Formula
- C5H6ClN3S
- Molecular Mass
- 175.64 g/mol
Identifiers
CAS Registry Number
1005-38-5
SMILES
CSc1nc(Cl)cc(=N)[nH]1
InChI Key
ISUXMAHVLFRZQU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)
Names and Synonyms
- 6-Chloro-2-(Methylthio)Pyrimidin-4-Amine Systematic Name
- 4-Pyrimidinamine, 6-chloro-2-(methylthio)- Synonym
- Pyrimidine, 4-amino-6-chloro-2-(methylthio)- Synonym
- 6-Chloro-2-(methylthio)-4-pyrimidinamine Synonym
- U 8342 Synonym
- 4-Amino-6-chloro-2-methylthiopyrimidine Synonym
- 4-Amino-6-chloro-2-methylsulfanylpyrimidine Synonym
- NSC 19859 Synonym
- 6-Chloro-2-methylthiopyrimidin-4-ylamine Synonym
- 6-Chloro-2-(methylthio)pyrimidin-4-amine Synonym
- (6-Chloro-2-methylsulfanylpyrimidin-4-yl)amine Synonym
- 6-Amino-4-chloro-2-(methylsulfanyl)pyrimidine Synonym
- 6-Chloro-2-methylsulfanyl-pyrimidin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.64 g/mol | CAS Common Chemistry |
| 175.64400000000003 g/mol | RDKit | |
| 175.644 g/mol | RDKit | |
| 176.519 g/mol | chempirical lib | |
| 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 |
| 1.2645 | RDKit | |
| Molar Refractivity | 41.2334 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 174.997095872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 175.64 g/mol. Edit any field — others recompute live.
