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1,2,3-Thiadiazol-5-Amine
CAS: 4100-41-8 | C2H3N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4100-41-8
Molecular Formula:
C2H3N3S
Molecular Weight:
101.13400000000001 g/mol
Names and Synonyms:
1,2,3-Thiadiazol-5-Amine
(1,2,3-Thiadiazol-5-yl)amine
NSC 267217
5-Amino-1,2,3-thiadiazole
1,2,3-Thiadiazole, 5-amino-
1,2,3-Thiadiazol-5-amine
Identifiers:
SMILES:
Nc1cnns1
InChI:
InChI=1S/C2H3N3S/c3-2-1-4-5-6-2/h1H,3H2
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 | 101.13400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.00476809599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 51.8 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.12030000000000007 | RDKit |
| molecular_mass | 101.13 g/mol | Legacy Database |
| cas-canonical-smile | N1=NC=C(S1)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H3N3S/c3-2-1-4-5-6-2/h1H,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PVGHNTXQMCYYGF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,2,3-Thiadiazol-5-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.3214 | RDKit |
