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Molecule
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 Mass
- 151.19 g/mol
Identifiers
CAS Registry Number
767-64-6
SMILES
Nc1cccc2nsnc12
InChI Key
DRLGIZIAMHIQHL-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
Names and Synonyms
- 2,1,3-Benzothiadiazol-4-Amine Synonym
- 2,1,3-Benzothiadiazol-4-amine Synonym
- 2,1,3-Benzothiadiazole, 4-amino- Synonym
- 4-Amino-2,1,3-benzothiadiazole Synonym
- NSC 73013 Synonym
- Benzo[c][1,2,5]thiadiazol-4-amine Synonym
- (Benzo[2,1,3]thiadiazol-4-yl)amine Synonym
- Benzo[1,2,5]thiadiazol-4-ylamine Synonym
- 2λ4δ2-2,1,3-Benzothiadiazol-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.19 g/mol | CAS Common Chemistry |
| 151.19400000000002 g/mol | RDKit | |
| 151.194 g/mol | RDKit | |
| Canonical SMILES | N=1SN=C2C1C=CC=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DRLGIZIAMHIQHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 2,1,3-Benzothiadiazol-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| LogP | 1.2735 | RDKit |
| Molar Refractivity | 41.8274 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.02041816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 151.19 g/mol. Edit any field — others recompute live.
