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Molecule
2-Methyl-5,7-Dihydrothieno[3,4-D]Pyrimidine
CAS: 36267-71-7 · C7H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36267-71-7
- Molecular Formula
- C7H8N2S
- Molecular Mass
- 152.22 g/mol
Identifiers
CAS Registry Number
36267-71-7
SMILES
Cc1ncc2c(n1)CSC2
InChI Key
XSUYIZJJKIKWFN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3
Names and Synonyms
- 2-Methyl-5,7-Dihydrothieno[3,4-D]Pyrimidine Systematic Name
- Thieno[3,4-d]pyrimidine, 5,7-dihydro-2-methyl- Synonym
- 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine Synonym
- 2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidine Synonym
- 2-Methyl-5H,7H-thieno[3,4-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.22 g/mol | CAS Common Chemistry |
| 152.22199999999998 g/mol | RDKit | |
| 152.222 g/mol | RDKit | |
| 152.215 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=C2C(=NC1C)CSC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSUYIZJJKIKWFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5-65 °C | CAS Common Chemistry |
| Name | 2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.53182 | RDKit |
| 1.5318 | RDKit | |
| 1.41 | chempirical lib | |
| Molar Refractivity | 41.768000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 152.040819256 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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20
0 ppm
| 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 = 152.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2S.
