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Molecule
1,3-Dihydro-5-Methoxy-2H-Imidazo[4,5-B]Pyridine-2-Thione
CAS: 113713-60-3 · C7H7N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 113713-60-3
- Molecular Formula
- C7H7N3OS
- Molecular Mass
- 181.22 g/mol
Identifiers
CAS Registry Number
113713-60-3
SMILES
COc1ccc2nc(S)[nH]c2n1
InChI Key
PNYFSMIUARCIRR-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3OS/c1-11-5-3-2-4-6(9-5)10-7(12)8-4/h2-3H,1H3,(H2,8,9,10,12)
Names and Synonyms
- 1,3-Dihydro-5-Methoxy-2H-Imidazo[4,5-B]Pyridine-2-Thione Systematic Name
- 2H-Imidazo[4,5-b]pyridine-2-thione, 1,3-dihydro-5-methoxy- Synonym
- 1,3-Dihydro-5-methoxy-2H-imidazo[4,5-b]pyridine-2-thione Synonym
- 2-Mercapto-5-methoxyimidazo[4,5-b]pyridine Synonym
- 2-Mercapto-5-methoxy-3H-imidazolo[4,5-b]pyridine Synonym
- 5-Methoxy-3H-imidazo[4,5-b]pyridine-2-thiol Synonym
- 5-Methoxyimidazo[4,5-b]pyridine-2-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.22 g/mol | CAS Common Chemistry |
| 181.22000000000003 g/mol | RDKit | |
| 182.221 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NC2=NC(OC)=CC=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3OS/c1-11-5-3-2-4-6(9-5)10-7(12)8-4/h2-3H,1H3,(H2,8,9,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PNYFSMIUARCIRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydro-5-methoxy-2H-imidazo[4,5-b]pyridine-2-thione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.8 Ų | RDKit |
| LogP | 1.2551999999999996 | RDKit |
| 1.2552 | RDKit | |
| Molar Refractivity | 47.69270000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 181.030982844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 181.22 g/mol. Edit any field — others recompute live.
