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Molecule
4,6-Dichloro-2-(Propylthio)Pyrimidin-5-Amine
CAS: 145783-15-9 · C7H9Cl2N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 145783-15-9
- Molecular Formula
- C7H9Cl2N3S
- Molecular Mass
- 238.14 g/mol
Identifiers
CAS Registry Number
145783-15-9
SMILES
CCCSc1nc(Cl)c(N)c(Cl)n1
InChI Key
CJJLJBFJNXMANZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9Cl2N3S/c1-2-3-13-7-11-5(8)4(10)6(9)12-7/h2-3,10H2,1H3
Names and Synonyms
- 4,6-Dichloro-2-(Propylthio)Pyrimidin-5-Amine Synonym
- 5-Pyrimidinamine, 4,6-dichloro-2-(propylthio)- Synonym
- 4,6-Dichloro-2-(propylthio)-5-pyrimidinamine Synonym
- 4,6-Dichloro-2-(propylthio)pyrimidin-5-amine Synonym
- 5-Amino-4,6-dichloro-2-(propylthio)pyrimidine Synonym
- 4,6-Dichloro-2-(propylsulfanyl)-5-pyrimidinamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.14 g/mol | CAS Common Chemistry |
| 238.14299999999997 g/mol | RDKit | |
| 238.143 g/mol | RDKit | |
| 240.023 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1N)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9Cl2N3S/c1-2-3-13-7-11-5(8)4(10)6(9)12-7/h2-3,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJJLJBFJNXMANZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Dichloro-2-(propylthio)pyrimidin-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| 50.41 Ų | chempirical lib | |
| LogP | 2.8677 | RDKit |
| Molar Refractivity | 57.47940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 236.98942364799998 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 238.14 g/mol. Edit any field — others recompute live.
