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Molecule
N-Methyl-5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Amine
CAS: 25366-22-7 · C4H4F3N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25366-22-7
- Molecular Formula
- C4H4F3N3S
- Molecular Mass
- 183.16 g/mol
Identifiers
CAS Registry Number
25366-22-7
SMILES
CN=c1[nH]nc(C(F)(F)F)s1
InChI Key
ARAFQFMXQDBEPU-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F3N3S/c1-8-3-10-9-2(11-3)4(5,6)7/h1H3,(H,8,10)
Names and Synonyms
- N-Methyl-5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Amine Synonym
- 1,3,4-Thiadiazol-2-amine, N-methyl-5-(trifluoromethyl)- Synonym
- 1,3,4-Thiadiazole, 2-(methylamino)-5-(trifluoromethyl)- Synonym
- N-Methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine Synonym
- 2-Methylimino-5-trifluoromethyl-Δ4-1,3,4-thiadiazoline Synonym
- 2-Methylamino-5-(trifluoromethyl)-1,3,4-thiadiazole Synonym
- 2-Methylammonia-(5-trifluoromethyl)-1,3,4-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.16 g/mol | CAS Common Chemistry |
| 183.158 g/mol | RDKit | |
| 183.151 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NN=C(S1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F3N3S/c1-8-3-10-9-2(11-3)4(5,6)7/h1H3,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ARAFQFMXQDBEPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | N-Methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.04 Ų | RDKit |
| LogP | 1.0205 | RDKit |
| Molar Refractivity | 32.9537 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 183.007802788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 183.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4F3N3S.
