2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile
Basic information
- CAS
127118-60-9- Standard SMILES
N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1Cl- InChIKey
GVCFZNJDHXYSRV-UHFFFAOYSA-N- Molecular formula
- C13H9ClN4S
- Average molar mass
- 288.76 g/mol
- Monoisotopic mass
- 288.0236452
Names & identifiers
- Preferred name
- 2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile
- IUPAC
- 2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile
- English name
- 4H-Thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-(2-chlorophenyl)-
- Molecular formula
- C13H9ClN4S
- Molecular weight
- 288.76
Names & synonyms
127118-60-92,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrileDTXSID10354743RefChem:248125DTXCID803058034H-Thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-(2-chlorophenyl)-Cambridge id 52120152,6-Diamino-4-(2-chloro-phenyl)-4H-thiopyran-3,5-dicarbonitrileSTL360861AKOS000575696ST097751DB-323541
Show more names
AB00075342-012,6-diamino-4-(2-chlorophenyl)-4H-thiin-3,5-dicarbonitrile
Database identifiers
- CAS
127118-60-9- PubChem CID
- 780900
- DTXSID
DTXSID10354743- Nikkaji
- J258.995H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 509
Physicochemical properties
- Melting point
- 168 · 168-170 °C
- Boiling point
- 611.4 · 611.4±55.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 2.31 · 2.31±0.70(Predicted)
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Related reactions
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Compound notes
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