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Afobazole
CAS: 173352-21-1 | C15H21N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
173352-21-1
Molecular Formula:
C15H21N3O2S
Molecular Mass:
307.42 g/mol
Names and Synonyms:
Afobazole
1H-Benzimidazole, 6-ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]-
1H-Benzimidazole, 5-ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]-
6-Ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]-1H-benzimidazole
CM 346
Afobazole
Afobazol
Aphobazole
Fabomotizole
Identifiers:
SMILES:
CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1
InChI:
InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
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 | 307.42 g/mol | CAS Common Chemistry |
| 307.419 g/mol | RDKit | |
| 307.135447912 g/mol | RDKit | |
| Canonical SMILES | N1=C(SCCN2CCOCC2)NC=3C=C(OCC)C=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=WWNUCVSRRUDYPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Afobazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.38 Ų | RDKit |
| LogP | 2.3858999999999995 | RDKit |
| Molar Refractivity | 85.24570000000004 | RDKit |
