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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
Names and Synonyms:
5-(1,1-Dimethylethyl)-1,3,4-Thiadiazol-2-Amine
1,3,4-Thiadiazol-2-amine, 5-(1,1-dimethylethyl)-
1,3,4-Thiadiazole, 2-amino-5-tert-butyl-
5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-amine
5-Amino-2-tert-butyl-1,3,4-thiadiazole
5-tert-Butyl-2-amino-1,3,4-thiadiazole
2-Amino-5-tert-butyl-1,3,4-thiadiazole
2-tert-Butyl-5-amino-1,3,4-thiadiazole
2-Amino-4-tert-butyl-1,3,4-thiadiazole
Buthidazolamine
(5-tert-Butyl-[1,3,4]thiadiazol-2-yl)amine
5-(tert-Butyl)-[1,3,4]thiadiazole-2-amine
N-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)amine
5-tert-Butyl-1,3,4-thiadiazol-2-amine
Identifiers:
SMILES:
CC(C)(C)c1n[nH]c(=N)s1
InChI:
InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)
Key Properties
Melting Point
180 °C @ Solvent: Ethanol, 25%
CAS Common Chemistry
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
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.24 g/mol | CAS Common Chemistry |
| 157.242 g/mol | RDKit | |
| 157.067368352 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.01940000000001 | RDKit |
