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2-Amino-5-Mercapto-1,3,4-Thiadiazole
CAS: 2349-67-9 | C2H3N3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2349-67-9
Molecular Formula:
C2H3N3S2
Molecular Weight:
133.201 g/mol
Names and Synonyms:
2-Amino-5-Mercapto-1,3,4-Thiadiazole
2-Amino-5-sulfanyl-1,3,4-thiadiazole
5-Amino-2-sulfhydryl-1,3,4-thiadiazole
2-Amino-5-sulfhydryl-1,3,4-thiadiazole
5-Amino-1,3,4-thiadiazole-5-thiol
2-Mercapto-5-aminothiadiazole
5-Thiol-2-amino-1,3,4-thiadiazole
5-Amino-1,3,4-thidiazole-2-thiol
5-Thio-2-amino-[1,3,4]thiadiazole
5-Amino-1,3,4-thiadiazole-2-thione
NSC 21402
NSC 209061
ATT
2-Amino-5-mercaptothiadiazole
5-Amino-3H-1,3,4-thiadiazole-2-thione
WR 180
2-Amino-5-mercapto-1,3,4-thiadiazole
2-Amino-1,3,4-thiadiazole-5-mercaptan
2-Amino-1,3,4-thiadiazol-5-thiol
5-Amino-2-mercapto-1,3,4-thiadiazole
5-Amino-1,3,4-thiadiazoline-2-thione
2-Amino-1,3,4-thiadiazole-5-thiol
2-Amino-Δ2-1,3,4-thiadiazoline-5-thione
2-Thiol-5-amino-1,3,4-thiadiazole
5-Amino-1,3,4-thiadiazole-2-thiol
2-Mercapto-5-amino-1,3,4-thiadiazole
5-Amino-1,3,4-thiadiazole-2(3H)-thione
Δ2-1,3,4-Thiadiazoline-2-thiol, 5-imino-
1,3,4-Thiadiazole-2-thiol, 5-amino-
1,3,4-Thiadiazole-2(3H)-thione, 5-amino-
Identifiers:
SMILES:
N=c1[nH]nc(S)s1
InChI:
InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.201 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.976839096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 52.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.23937000000000003 | RDKit |
| molecular_mass | 133.20 g/mol | Legacy Database |
| cas-canonical-smile | S=C1SC(=NN1)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=GDGIVSREGUOIJZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 235 °C @ Solvent: Water None | Legacy Database |
| cas-name | 2-Amino-5-mercapto-1,3,4-thiadiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.5714 | RDKit |
