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Molecule
6-Benzothiazolamine
CAS: 533-30-2 · C7H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-30-2
- Molecular Formula
- C7H6N2S
- Molecular Mass
- 150.21 g/mol
Identifiers
CAS Registry Number
533-30-2
SMILES
Nc1ccc2ncsc2c1
InChI Key
FAYAYUOZWYJNBD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
Names and Synonyms
- 6-Benzothiazolamine Synonym
- 6-Benzothiazolamine Synonym
- Benzothiazole, 6-amino- Synonym
- 6-Aminobenzothiazole Synonym
- (Benzothiazol-6-yl)amine Synonym
- NSC 170647 Synonym
- 1,3-Benzothiazol-6-amine Synonym
- Benzo[d]thiazol-6-amine Synonym
- 6-Amino-1,3-benzothiazole Synonym
- (Benzo[d]thiazol-6-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.21 g/mol | CAS Common Chemistry |
| 150.20600000000002 g/mol | RDKit | |
| 150.206 g/mol | RDKit | |
| Canonical SMILES | N1=CSC=2C=C(N)C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FAYAYUOZWYJNBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 6-Benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| 38.05 Ų | chempirical lib | |
| LogP | 1.8785 | RDKit |
| Molar Refractivity | 44.0324 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.025169192 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 = 150.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2S.
