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Molecule
1,3,4-Thiadiazol-2-Amine
CAS: 4005-51-0 · C2H3N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4005-51-0
- Molecular Formula
- C2H3N3S
- Molecular Mass
- 101.13 g/mol
Identifiers
CAS Registry Number
4005-51-0
SMILES
N=c1[nH]ncs1
InChI Key
QUKGLNCXGVWCJX-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)
Names and Synonyms
- 1,3,4-Thiadiazol-2-Amine Synonym
- 1,3,4-Thiadiazol-2-amine Synonym
- 1,3,4-Thiadiazole, 2-amino- Synonym
- 2-Amino-1,3,4-thiadiazole Synonym
- Aminothiadiazole Synonym
- NSC 4728 Synonym
- TF 128 Synonym
- 2-Aminothiadiazole Synonym
- 1,3,4-Thiadiazole-2-amine Synonym
- 5-Amino-1,3,4-thiadiazole Synonym
- 1,3,4-Thiadiazol-2-ylamine Synonym
- 2-Amine-1,3,4-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.13 g/mol | CAS Common Chemistry |
| 101.13399999999999 g/mol | RDKit | |
| 101.134 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5) | CAS Common Chemistry |
| InChI Key | InChIKey=QUKGLNCXGVWCJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C | CAS Common Chemistry |
| Name | 1,3,4-Thiadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | -0.049330000000000096 | RDKit |
| -0.0493 | RDKit | |
| Molar Refractivity | 22.3194 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
