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2-Amino-5-Methyl-1,3,4-Thiadiazole
CAS: 108-33-8 | C3H5N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-33-8
Molecular Formula:
C3H5N3S
Molecular Weight:
115.161 g/mol
Names and Synonyms:
2-Amino-5-Methyl-1,3,4-Thiadiazole
(5-Methyl-1,3,4-thiadiazol-2-yl)amine
NSC 526661
NSC 137228
5-Methyl-1,3,4-thiadiazole-2-amine
2-Amino-5-methylthiadiazole
5-Methyl-2-amino-1,3,4-thiadiazole
2-Methyl-5-amino-1,3,4-thiadiazole
5-Amino-2-methyl-1,3,4-thiadiazole
2-Amino-5-methyl-1,3,4-thiadiazole
5-Methyl-1,3,4-thiadiazol-2-amine
1,3,4-Thiadiazole, 2-amino-5-methyl-
1,3,4-Thiadiazol-2-amine, 5-methyl-
Identifiers:
SMILES:
Cc1n[nH]c(=N)s1
InChI:
InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
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
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.161 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.02041815999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.25909000000000004 | RDKit |
| molecular_mass | 115.16 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(SC1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) None | Legacy Database |
| cas-inchi-key | InChIKey=HMPUHXCGUHDVBI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 235 °C @ Solvent: Water None | Legacy Database |
| cas-name | 2-Amino-5-methyl-1,3,4-thiadiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.0564 | RDKit |
