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Molecule
2-Amino-6-Methylbenzothiazole
CAS: 2536-91-6 · C8H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2536-91-6
- Molecular Formula
- C8H8N2S
- Molecular Mass
- 164.23 g/mol
Identifiers
CAS Registry Number
2536-91-6
SMILES
Cc1ccc2[nH]c(=N)sc2c1
InChI Key
DZWTXWPRWRLHIL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)
Names and Synonyms
- 2-Amino-6-Methylbenzothiazole Synonym
- 2-Benzothiazolamine, 6-methyl- Synonym
- Benzothiazole, 2-amino-6-methyl- Synonym
- Benzothiazole, 1-amino-5-methyl- Synonym
- 6-Methyl-2-benzothiazolamine Synonym
- 2-Amino-6-methylbenzothiazole Synonym
- 6-Methyl-2-benzothiazolylamine Synonym
- 6-Methyl-2-aminobenzothiazole Synonym
- 6-Methyl-1,3-benzothiazol-2-ylamine Synonym
- NSC 118944 Synonym
- NSC 12760 Synonym
- 6-Methyl-1,3-benzothiazol-2-amine Synonym
- 6-Methylbenzo[d]thiazol-2-amine Synonym
- 2-Amino-6-methyl-1,3-benzothiazole Synonym
- 2-Methylbenzothiazole-6-amine 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=C(C=CC12)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DZWTXWPRWRLHIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | 2-Amino-6-methylbenzothiazole | 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 | 2.01729 | RDKit |
| 2.0173 | RDKit | |
| Molar Refractivity | 46.7674 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
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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.
External Resources
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MW = 164.23 g/mol. Edit any field — others recompute live.
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