2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

C13H9FN4S — CID 815709

IUPAC2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C13H9FN4S/c14-8-3-1-7(2-4-8)11-9(5-15)12(17)19-13(18)10(11)6-16/h1-4,11H,17-18H2
InChIKeyCOKULEMWHPDYJD-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.04
Rot. Bonds1

About 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 815709) has the molecular formula C13H9FN4S and a molecular weight of 272.31 g/mol. Its IUPAC name is 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID815709
Molecular FormulaC13H9FN4S
Molecular Weight272.31 g/mol
Exact Mass272.05
IUPAC Name2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C13H9FN4S/c14-8-3-1-7(2-4-8)11-9(5-15)12(17)19-13(18)10(11)6-16/h1-4,11H,17-18H2
InChIKeyCOKULEMWHPDYJD-UHFFFAOYSA-N
XLogP2.04
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_bis_amino_CN(19)', 'substructure': 'N/A'}

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Related Compounds

2,6-Diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile
CID 689278
2,6-Diamino-4-(4-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 600799
2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 689674
2,6-Diamino-4-phenethyl-4H-thiopyran-3,5-dicarbonitrile
CID 653805
2,6-diamino-4-(2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 758611
2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile
CID 646356
2,6-diamino-4-(2,4-dimethylphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 678451
2,6-Diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile
CID 789979
Pyridine, 1,4-dihydro-2-methylthio-3,5-dicyano-4-(2-methylphenyl)-6-amino-
CID 605837
2,6-diamino-4-[4-(trifluoromethyl)phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 649401
2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 1035690
2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile
CID 655199

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 815709) is 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(F)cc1.
What is the InChIKey of 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is COKULEMWHPDYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4S/c14-8-3-1-7(2-4-8)11-9(5-15)12(17)19-13(18)10(11)6-16/h1-4,11H,17-18H2.
What are the key properties of 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 272.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 815709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).