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Molecule
5-(1,1-Dimethylethyl)-1,3,4-Thiadiazol-2-Amine
CAS: 39222-73-6 · C6H11N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39222-73-6
- Molecular Formula
- C6H11N3S
- Molecular Mass
- 157.24 g/mol
Identifiers
CAS Registry Number
39222-73-6
SMILES
CC(C)(C)c1n[nH]c(=N)s1
InChI Key
ICXDPEFCLDSXLI-UHFFFAOYSA-N
InChI
InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)
Names and Synonyms
- 5-(1,1-Dimethylethyl)-1,3,4-Thiadiazol-2-Amine Synonym
- 1,3,4-Thiadiazol-2-amine, 5-(1,1-dimethylethyl)- Synonym
- 1,3,4-Thiadiazole, 2-amino-5-tert-butyl- Synonym
- 5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-amine Synonym
- 5-Amino-2-tert-butyl-1,3,4-thiadiazole Synonym
- 5-tert-Butyl-2-amino-1,3,4-thiadiazole Synonym
- 2-Amino-5-tert-butyl-1,3,4-thiadiazole Synonym
- 2-tert-Butyl-5-amino-1,3,4-thiadiazole Synonym
- 2-Amino-4-tert-butyl-1,3,4-thiadiazole Synonym
- Buthidazolamine Synonym
- (5-tert-Butyl-[1,3,4]thiadiazol-2-yl)amine Synonym
- 5-(tert-Butyl)-[1,3,4]thiadiazole-2-amine Synonym
- N-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)amine Synonym
- 5-tert-Butyl-1,3,4-thiadiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.24 g/mol | CAS Common Chemistry |
| 157.242 g/mol | RDKit | |
| 157.235 g/mol | chempirical lib | |
| Canonical SMILES | N=1N=C(SC1N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ICXDPEFCLDSXLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C @ Solvent: Ethanol, 25% | CAS Common Chemistry |
| Name | 5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 1.24817 | RDKit |
| 1.2482 | RDKit | |
| 1.26 | chempirical lib | |
| Molar Refractivity | 41.01940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 157.067368352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 157.24 g/mol. Edit any field — others recompute live.
