Basic information
- CAS
311326-68-8- Standard SMILES
N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(C(F)(F)F)cc1- InChIKey
TWDXZPPSGUPSLF-UHFFFAOYSA-N- Molecular formula
- C14H9F3N4S
- Average molar mass
- 322.31 g/mol
Names & identifiers
- Preferred name
- 2,6-diamino-4-[4-(trifluoromethyl)phenyl]-4H-thiopyran-3,5-dicarbonitrile
- IUPAC
- 2,6-diamino-4-[4-(trifluoromethyl)phenyl]-4H-thiopyran-3,5-dicarbonitrile
- English name
- 2,6-diamino-4-[4-(trifluoromethyl)phenyl]-4H-thiopyran-3,5-dicarbonitrile
- Molecular formula
- C14H9F3N4S
- Molecular weight
- 322.31
Names & synonyms
2,6-diamino-4-[4-(trifluoromethyl)phenyl]-4H-thiopyran-3,5-dicarbonitrile2,6-diamino-4-(4-(trifluoromethyl)phenyl)-4H-thiopyran-3,5-dicarbonitrileSMR000009708MLS000071631CHEMBL1371927SCHEMBL21043625TWDXZPPSGUPSLF-UHFFFAOYSA-NSTK7911192,6-Diamino-4-(4-trifluoromethyl-phenyl)-4H-thiopyran-3,5-dicarbonitrileAKOS001713660AG-205/11445165AG-690/12890103
Show more names
4H-Thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-[4-(trifluoromethyl)phenyl]-
SR-01000515207SR-01000515207-1
Database identifiers
- CAS
311326-68-8- ChEMBL
CHEMBL1371927
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 585
Physicochemical properties
- Boiling point
- 599.4 · 599.4±50.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 2.29 · 2.29±0.70(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…