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Molecule
5-Amino-2-Methylbenzothiazole
CAS: 13382-43-9 · C8H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13382-43-9
- Molecular Formula
- C8H8N2S
- Molecular Mass
- 164.23 g/mol
Identifiers
CAS Registry Number
13382-43-9
SMILES
Cc1nc2cc(N)ccc2s1
InChI Key
GPWQHYMVUZYWIK-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2S/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,9H2,1H3
Names and Synonyms
- 5-Amino-2-Methylbenzothiazole Synonym
- 5-Benzothiazolamine, 2-methyl- Synonym
- Benzothiazole, 5-amino-2-methyl- Synonym
- 2-Methyl-5-benzothiazolamine Synonym
- 5-Amino-2-methylbenzothiazole Synonym
- 2-Methyl-5-aminobenzothiazole Synonym
- 2-Methylbenzothiazol-5-ylamine Synonym
- 2-Methyl-1,3-benzothiazol-5-amine Synonym
- 2-Methylbenzo[d]thiazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.23 g/mol | CAS Common Chemistry |
| 164.23299999999998 g/mol | RDKit | |
| 164.233 g/mol | RDKit | |
| 164.226 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=2C=CC(N)=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2S/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPWQHYMVUZYWIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | 5-Amino-2-methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 2.1869199999999998 | RDKit |
| 2.1869 | RDKit | |
| Molar Refractivity | 48.76940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 164.040819256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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