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Molecule
1,2,3-Thiadiazol-5-Amine
CAS: 4100-41-8 · C2H3N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4100-41-8
- Molecular Formula
- C2H3N3S
- Molecular Mass
- 101.13 g/mol
Identifiers
CAS Registry Number
4100-41-8
SMILES
Nc1cnns1
InChI Key
PVGHNTXQMCYYGF-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3S/c3-2-1-4-5-6-2/h1H,3H2
Names and Synonyms
- 1,2,3-Thiadiazol-5-Amine Systematic Name
- 1,2,3-Thiadiazol-5-amine Synonym
- 1,2,3-Thiadiazole, 5-amino- Synonym
- 5-Amino-1,2,3-thiadiazole Synonym
- NSC 267217 Synonym
- (1,2,3-Thiadiazol-5-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.13 g/mol | CAS Common Chemistry |
| 101.13400000000001 g/mol | RDKit | |
| 101.134 g/mol | RDKit | |
| 101.127 g/mol | chempirical lib | |
| Canonical SMILES | N1=NC=C(S1)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3S/c3-2-1-4-5-6-2/h1H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PVGHNTXQMCYYGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3-Thiadiazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| LogP | 0.12030000000000007 | RDKit |
| 0.1203 | RDKit | |
| Molar Refractivity | 24.3214 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 101.00476809599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 101.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H3N3S.
