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Molecule
5-(Methylthio)-1,3,4-Thiadiazol-2-Amine
CAS: 5319-77-7 · C3H5N3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5319-77-7
- Molecular Formula
- C3H5N3S2
- Molecular Mass
- 147.23 g/mol
Identifiers
CAS Registry Number
5319-77-7
SMILES
CSc1n[nH]c(=N)s1
InChI Key
PCLAZAJARAIGGD-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)
Names and Synonyms
- 5-(Methylthio)-1,3,4-Thiadiazol-2-Amine Synonym
- 1,3,4-Thiadiazol-2-amine, 5-(methylthio)- Synonym
- 1,3,4-Thiadiazole, 2-amino-5-(methylthio)- Synonym
- 5-(Methylthio)-1,3,4-thiadiazol-2-amine Synonym
- 2-Amino-5-(methylthio)-1,3,4-thiadiazole Synonym
- 2-Amino-5-methylthio-1,2,4-thiadiazol Synonym
- 2-Amino-5-methylmercapto-1,3,4-thiadiazole Synonym
- 5-(Methylthio)-2-amino-1,3,4-thiadiazole Synonym
- 5-Amino-2-(methylthio)-1,3,4-thiadiazole Synonym
- NSC 67524 Synonym
- 5-(Methylthio)-[1,3,4]thiadiazol-2-amine Synonym
- 2-Amino-5-(methylthio)thiadiazole Synonym
- 2-Amino-5-methylthio-1,3,4-thiadiazol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.23 g/mol | CAS Common Chemistry |
| 147.228 g/mol | RDKit | |
| 149.107 g/mol | chempirical lib | |
| Canonical SMILES | N=1N=C(SC1SC)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=PCLAZAJARAIGGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-178 °C | CAS Common Chemistry |
| Name | 5-(Methylthio)-1,3,4-thiadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.67257 | RDKit |
| 0.6726 | RDKit | |
| Molar Refractivity | 34.10039999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 146.99248916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 147.23 g/mol. Edit any field — others recompute live.
