Back to Search
5-Benzothiazolamine
CAS: 1123-93-9 | C7H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1123-93-9
Molecular Formula:
C7H6N2S
Molecular Mass:
150.21 g/mol
Names and Synonyms:
5-Benzothiazolamine
5-Benzothiazolamine
Benzothiazole, 5-amino-
5-Aminobenzothiazole
NSC 170655
1,3-Benzothiazol-5-amine
Benzo[d]thiazol-5-amine
Identifiers:
SMILES:
Nc1ccc2scnc2c1
InChI:
InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.21 g/mol | CAS Common Chemistry |
| 150.20600000000002 g/mol | RDKit | |
| 150.025169192 g/mol | RDKit | |
| Canonical SMILES | N1=CSC=2C=CC(N)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UJZYHMZRXGNDFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-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 |
| LogP | 1.8785 | RDKit |
| Molar Refractivity | 44.0324 | RDKit |
