Back to Search
Molecule
3-(1-Methylethyl)-1,2,4-Thiadiazol-5-Amine
CAS: 32039-21-7 · C5H9N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32039-21-7
- Molecular Formula
- C5H9N3S
- Molecular Mass
- 143.22 g/mol
Identifiers
CAS Registry Number
32039-21-7
SMILES
CC(C)c1nc(=N)s[nH]1
InChI Key
LSGLMPMOLFSULL-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N3S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8)
Names and Synonyms
- 3-(1-Methylethyl)-1,2,4-Thiadiazol-5-Amine Systematic Name
- 1,2,4-Thiadiazol-5-amine, 3-(1-methylethyl)- Synonym
- 1,2,4-Thiadiazole, 5-amino-3-isopropyl- Synonym
- 3-(1-Methylethyl)-1,2,4-thiadiazol-5-amine Synonym
- 3-Isopropyl-5-amino-1,2,4-thiadiazole Synonym
- 5-Amino-3-isopropyl-1,2,4-thiadiazole Synonym
- 3-Isopropyl-1,2,4-thiadiazol-5-amine Synonym
- 3-(Propan-2-yl)-1,2,4-thiadiazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.22 g/mol | CAS Common Chemistry |
| 143.215 g/mol | RDKit | |
| 144.216 g/mol | chempirical lib | |
| Canonical SMILES | N=1SC(=NC1C(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N3S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=LSGLMPMOLFSULL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(1-Methylethyl)-1,2,4-thiadiazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 1.0740699999999999 | RDKit |
| 1.0741 | RDKit | |
| 1.0 | chempirical lib | |
| Molar Refractivity | 36.40839999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 143.051718288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 143.22 g/mol. Edit any field — others recompute live.
