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Molecule
Afobazole
CAS: 173352-21-1 · C15H21N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 173352-21-1
- Molecular Formula
- C15H21N3O2S
- Molecular Mass
- 307.42 g/mol
Identifiers
CAS Registry Number
173352-21-1
SMILES
CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1
InChI Key
WWNUCVSRRUDYPP-UHFFFAOYSA-N
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)
Names and Synonyms
- Afobazole Synonym
- 1H-Benzimidazole, 6-ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]- Synonym
- 1H-Benzimidazole, 5-ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]- Synonym
- 6-Ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]-1H-benzimidazole Synonym
- CM 346 Synonym
- Afobazole Synonym
- Afobazol Synonym
- Aphobazole Synonym
- Fabomotizole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.42 g/mol | CAS Common Chemistry |
| 307.419 g/mol | RDKit | |
| 308.42 g/mol | chempirical lib | |
| 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 |
| 2.3859 | RDKit | |
| Molar Refractivity | 85.24570000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| Exact Mass | 307.135447912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 307.42 g/mol. Edit any field — others recompute live.
