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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 Weight:
150.20600000000002 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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.20600000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.025169192 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 38.91 Ų | RDKit |
| Physical Properties | LogP | 1.8785 | RDKit |
| molecular_mass | 150.21 g/mol | Legacy Database | |
| cas-canonical-smile | N1=CSC=2C=CC(N)=CC12 | Legacy Database | |
| cas-inchi | InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=UJZYHMZRXGNDFB-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 5-Benzothiazolamine | Legacy Database | |
| Molar | Molar Refractivity | 44.0324 | RDKit |
