Back to Search
1,3,4-Thiadiazole-2,5-Diamine
CAS: 2937-81-7 | C2H4N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2937-81-7
Molecular Formula:
C2H4N4S
Molecular Weight:
116.149 g/mol
Names and Synonyms:
1,3,4-Thiadiazole-2,5-Diamine
1,3,4-Thiadiazole-2,5-diamine
1,3,4-Thiadiazole, 2,5-diamino-
2,5-Diamino-1,3,4-thiadiazole
2,5-Diamino-1,3,4-thiadiazol
Identifiers:
SMILES:
N=c1[nH][nH]c(=N)s1
InChI:
InChI=1S/C2H4N4S/c3-1-5-6-2(4)7-1/h(H2,3,5)(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.15 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(SC1N)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N4S/c3-1-5-6-2(4)7-1/h(H2,3,5)(H2,4,6) None | Legacy Database |
| cas-inchi-key | InChIKey=DXVLLEIKCNQUQH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 210 °C None | Legacy Database |
| cas-name | 1,3,4-Thiadiazole-2,5-diamine None | Legacy Database |
| LogP | -0.6367600000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.01566712799999 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 | 4 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 | 79.28 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.729800000000004 | RDKit |
