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Molecule
1,3,4-Thiadiazole-2,5-Diamine
CAS: 2937-81-7 · C2H4N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2937-81-7
- Molecular Formula
- C2H4N4S
- Molecular Mass
- 116.15 g/mol
Identifiers
CAS Registry Number
2937-81-7
SMILES
N=c1[nH][nH]c(=N)s1
InChI Key
DXVLLEIKCNQUQH-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4S/c3-1-5-6-2(4)7-1/h(H2,3,5)(H2,4,6)
Names and Synonyms
- 1,3,4-Thiadiazole-2,5-Diamine Synonym
- 1,3,4-Thiadiazole-2,5-diamine Synonym
- 1,3,4-Thiadiazole, 2,5-diamino- Synonym
- 2,5-Diamino-1,3,4-thiadiazole Synonym
- 2,5-Diamino-1,3,4-thiadiazol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.15 g/mol | CAS Common Chemistry |
| 116.149 g/mol | RDKit | |
| 116.142 g/mol | chempirical lib | |
| Canonical SMILES | N=1N=C(SC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4S/c3-1-5-6-2(4)7-1/h(H2,3,5)(H2,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=DXVLLEIKCNQUQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 1,3,4-Thiadiazole-2,5-diamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.28 Ų | RDKit |
| 73.3 Ų | chempirical lib | |
| LogP | -0.6367600000000002 | RDKit |
| -0.6368 | RDKit | |
| -0.65 | chempirical lib | |
| Molar Refractivity | 24.729800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 116.01566712799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 116.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4N4S.
