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Molecule
2-Hydrazino-4-Methylbenzothiazole
CAS: 20174-68-9 · C8H9N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20174-68-9
- Molecular Formula
- C8H9N3S
- Molecular Mass
- 179.25 g/mol
Identifiers
CAS Registry Number
20174-68-9
SMILES
Cc1cccc2sc(NN)nc12
InChI Key
DYWNRVWOUASMDT-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N3S/c1-5-3-2-4-6-7(5)10-8(11-9)12-6/h2-4H,9H2,1H3,(H,10,11)
Names and Synonyms
- 2-Hydrazino-4-Methylbenzothiazole Systematic Name
- Benzothiazole, 2-hydrazinyl-4-methyl- Synonym
- Benzothiazole, 2-hydrazino-4-methyl- Synonym
- 2(3H)-Benzothiazolone, 4-methyl-, hydrazone Synonym
- 2-Hydrazinyl-4-methylbenzothiazole Synonym
- 2-Hydrazino-4-methylbenzothiazole Synonym
- 2-Hydrazino-4-methyl-1,3-benzothiazole Synonym
- 4-Methyl-2-hydrazinobenzothiazole Synonym
- 4-Methyl-2-benzothiazolyl hydrazine Synonym
- (4-Methyl-1,3-benzothiazol-2-yl)hydrazine Synonym
- (4-Methyl-benzothiazol-2-yl)-hydrazine Synonym
- 2-Hydrazinyl-4-methyl-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.25 g/mol | CAS Common Chemistry |
| 179.24800000000002 g/mol | RDKit | |
| 179.248 g/mol | RDKit | |
| 181.134 g/mol | chempirical lib | |
| Canonical SMILES | N(N)=C1SC2=CC=CC(=C2N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N3S/c1-5-3-2-4-6-7(5)10-8(11-9)12-6/h2-4H,9H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DYWNRVWOUASMDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-169 °C | CAS Common Chemistry |
| Name | 2-Hydrazino-4-methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| 50.41 Ų | chempirical lib | |
| LogP | 1.8903199999999998 | RDKit |
| 1.8903 | RDKit | |
| Molar Refractivity | 52.167100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 179.051718288 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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200 ppm
180
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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 = 179.25 g/mol. Edit any field — others recompute live.
