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5-(Methylthio)-1,3,4-Thiadiazol-2-Amine
CAS: 5319-77-7 | C3H5N3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5319-77-7
Molecular Formula:
C3H5N3S2
Molecular Mass:
147.23 g/mol
Names and Synonyms:
5-(Methylthio)-1,3,4-Thiadiazol-2-Amine
1,3,4-Thiadiazol-2-amine, 5-(methylthio)-
1,3,4-Thiadiazole, 2-amino-5-(methylthio)-
5-(Methylthio)-1,3,4-thiadiazol-2-amine
2-Amino-5-(methylthio)-1,3,4-thiadiazole
2-Amino-5-methylthio-1,2,4-thiadiazol
2-Amino-5-methylmercapto-1,3,4-thiadiazole
5-(Methylthio)-2-amino-1,3,4-thiadiazole
5-Amino-2-(methylthio)-1,3,4-thiadiazole
NSC 67524
5-(Methylthio)-[1,3,4]thiadiazol-2-amine
2-Amino-5-(methylthio)thiadiazole
2-Amino-5-methylthio-1,3,4-thiadiazol
Identifiers:
SMILES:
CSc1n[nH]c(=N)s1
InChI:
InChI=1S/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)
Key Properties
Melting Point
177-178 °C
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
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.23 g/mol | CAS Common Chemistry |
| 147.228 g/mol | RDKit | |
| 146.99248916 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 34.10039999999999 | RDKit |
