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2,1,3-Benzothiadiazol-4-Amine
CAS: 767-64-6 | C6H5N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
767-64-6
Molecular Formula:
C6H5N3S
Molecular Weight:
151.19400000000002 g/mol
Names and Synonyms:
2,1,3-Benzothiadiazol-4-Amine
2,1,3-Benzothiadiazol-4-amine
2,1,3-Benzothiadiazole, 4-amino-
4-Amino-2,1,3-benzothiadiazole
NSC 73013
Benzo[c][1,2,5]thiadiazol-4-amine
(Benzo[2,1,3]thiadiazol-4-yl)amine
Benzo[1,2,5]thiadiazol-4-ylamine
2λ4δ2-2,1,3-Benzothiadiazol-4-amine
Identifiers:
SMILES:
Nc1cccc2nsnc12
InChI:
InChI=1S/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
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 | 151.19400000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.02041816 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 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 | 51.8 Ų | RDKit |
| Physical Properties | LogP | 1.2735 | RDKit |
| molecular_mass | 151.19 g/mol | Legacy Database | |
| cas-canonical-smile | N=1SN=C2C1C=CC=C2N | Legacy Database | |
| cas-inchi | InChI=1S/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2 | Legacy Database | |
| cas-inchi-key | InChIKey=DRLGIZIAMHIQHL-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 68 °C | Legacy Database | |
| cas-name | 2,1,3-Benzothiadiazol-4-amine | Legacy Database | |
| Molar | Molar Refractivity | 41.8274 | RDKit |
