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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
Names and Synonyms:
1,3-Dihydro-5-Methoxy-2H-Imidazo[4,5-B]Pyridine-2-Thione
2H-Imidazo[4,5-b]pyridine-2-thione, 1,3-dihydro-5-methoxy-
1,3-Dihydro-5-methoxy-2H-imidazo[4,5-b]pyridine-2-thione
2-Mercapto-5-methoxyimidazo[4,5-b]pyridine
2-Mercapto-5-methoxy-3H-imidazolo[4,5-b]pyridine
5-Methoxy-3H-imidazo[4,5-b]pyridine-2-thiol
5-Methoxyimidazo[4,5-b]pyridine-2-thiol
Identifiers:
SMILES:
COc1ccc2nc(S)[nH]c2n1
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)
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 | 181.22 g/mol | CAS Common Chemistry |
| 181.22000000000003 g/mol | RDKit | |
| 181.030982844 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.69270000000001 | RDKit |
