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Molecule
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 Mass
- 115.16 g/mol
Identifiers
CAS Registry Number
108-33-8
SMILES
Cc1n[nH]c(=N)s1
InChI Key
HMPUHXCGUHDVBI-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
Names and Synonyms
- 2-Amino-5-Methyl-1,3,4-Thiadiazole Systematic Name
- 1,3,4-Thiadiazol-2-amine, 5-methyl- Synonym
- 1,3,4-Thiadiazole, 2-amino-5-methyl- Synonym
- 5-Methyl-1,3,4-thiadiazol-2-amine Synonym
- 2-Amino-5-methyl-1,3,4-thiadiazole Synonym
- 5-Amino-2-methyl-1,3,4-thiadiazole Synonym
- 2-Methyl-5-amino-1,3,4-thiadiazole Synonym
- 5-Methyl-2-amino-1,3,4-thiadiazole Synonym
- 2-Amino-5-methylthiadiazole Synonym
- 5-Methyl-1,3,4-thiadiazole-2-amine Synonym
- NSC 137228 Synonym
- NSC 526661 Synonym
- (5-Methyl-1,3,4-thiadiazol-2-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.16 g/mol | CAS Common Chemistry |
| 115.161 g/mol | RDKit | |
| 115.154 g/mol | chempirical lib | |
| Canonical SMILES | N=1N=C(SC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=HMPUHXCGUHDVBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Amino-5-methyl-1,3,4-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.25909000000000004 | RDKit |
| 0.2591 | RDKit | |
| Molar Refractivity | 27.0564 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 115.02041815999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 115.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5N3S.
