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Molecule
5-Methyl-2-Benzothiazolamine
CAS: 14779-17-0 · C8H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14779-17-0
- Molecular Formula
- C8H8N2S
- Molecular Mass
- 164.23 g/mol
Identifiers
CAS Registry Number
14779-17-0
SMILES
Cc1ccc2sc(=N)[nH]c2c1
InChI Key
MELAGXOBBSTJPI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10)
Names and Synonyms
- 5-Methyl-2-Benzothiazolamine Systematic Name
- 2-Benzothiazolamine, 5-methyl- Synonym
- Benzothiazole, 2-amino-5-methyl- Synonym
- 5-Methyl-2-benzothiazolamine Synonym
- 5-Methyl-2-aminobenzothiazole Synonym
- 2-Amino-5-methylbenzothiazole Synonym
- 5-Methyl-2-Benzothiazolylamine Synonym
- NSC 44453 Synonym
- NSC 45346 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.23 g/mol | CAS Common Chemistry |
| 164.233 g/mol | RDKit | |
| 166.119 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=2C=CC(=CC12)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MELAGXOBBSTJPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-184 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 5-Methyl-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 2.0172899999999996 | RDKit |
| 2.0173 | RDKit | |
| Molar Refractivity | 46.767400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 164.040819256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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40
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 = 164.23 g/mol. Edit any field — others recompute live.
Related
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