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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).