Back to Search
Molecule
2-Amino-4-Methylbenzothiazole
CAS: 1477-42-5 · C8H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1477-42-5
- Molecular Formula
- C8H8N2S
- Molecular Mass
- 164.23 g/mol
Identifiers
CAS Registry Number
1477-42-5
SMILES
Cc1cccc2sc(=N)[nH]c12
InChI Key
GRIATXVEXOFBGO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)
Names and Synonyms
- 2-Amino-4-Methylbenzothiazole Synonym
- 2-Benzothiazolamine, 4-methyl- Synonym
- Benzothiazole, 2-amino-4-methyl- Synonym
- Benzothiazole, 1-amino-3-methyl- Synonym
- 4-Methyl-2-benzothiazolamine Synonym
- 2-Amino-4-methylbenzothiazole Synonym
- 4-Methyl-2-aminobenzothiazole Synonym
- 4-Methylbenzothiazol-2-ylamine Synonym
- NSC 28732 Synonym
- 4-Methyl-1,3-benzothiazol-2-amine Synonym
- 4-Methylbenzo[d]thiazol-2-amine Synonym
- 2-Amino-4-methylbenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.23 g/mol | CAS Common Chemistry |
| 164.23300000000003 g/mol | RDKit | |
| 164.233 g/mol | RDKit | |
| 166.119 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC2=CC=CC(=C12)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GRIATXVEXOFBGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 2-Amino-4-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 | 46.76740000000001 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
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.
External Resources
Convert
Quick conversion
MW = 164.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2S.
5-Amino-2-Methylbenzothiazole
CAS 13382-43-9
2-Amino-6-Methylbenzothiazole
CAS 2536-91-6
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl-
CAS 27231-36-3
3-Pyridinecarbonitrile, 1,2-dihydro-4,6-dimethyl-2-thioxo-
CAS 54585-47-6
2-Benzothiazolamine, 5-methyl-
CAS 14779-17-0
2-(Methylthio)Benzimidazole
CAS 7152-24-1
