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Molecule
5,6-Dimethyl-2-Benzothiazolamine
CAS: 29927-08-0 · C9H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29927-08-0
- Molecular Formula
- C9H10N2S
- Molecular Mass
- 178.26 g/mol
Identifiers
CAS Registry Number
29927-08-0
SMILES
Cc1cc2[nH]c(=N)sc2cc1C
InChI Key
IODWHFFPQHUDAG-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2S/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H2,10,11)
Names and Synonyms
- 5,6-Dimethyl-2-Benzothiazolamine Synonym
- 2-Benzothiazolamine, 5,6-dimethyl- Synonym
- Benzothiazole, 2-amino-5,6-dimethyl- Synonym
- 5,6-Dimethyl-2-benzothiazolamine Synonym
- 2-Amino-5,6-dimethylbenzothiazole Synonym
- 5,6-Dimethyl-2-aminobenzothiazole Synonym
- 5,6-Dimethyl-1,3-benzothiazol-2-ylamine Synonym
- NSC 140729 Synonym
- (5,6-Dimethylbenzothiazol-2-yl)amine Synonym
- SKA 48 Synonym
- 2-Amino-5,6-dimethyl-1,3-benzothiazole Synonym
- 5,6-Dimethylbenzo[d]thiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.26 g/mol | CAS Common Chemistry |
| 179.138 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=2C=C(C(=CC12)C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2S/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IODWHFFPQHUDAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,6-Dimethyl-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.32571 | RDKit |
| 2.3257 | RDKit | |
| Molar Refractivity | 51.50440000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 178.05646932 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
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MW = 178.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2S.
