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

C13H8BrFN4S — CID 1035690

IUPAC2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cc(Br)ccc1F
InChIInChI=1S/C13H8BrFN4S/c14-6-1-2-10(15)7(3-6)11-8(4-16)12(18)20-13(19)9(11)5-17/h1-3,11H,18-19H2
InChIKeyAYBUTLKRZVFOKK-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.81
Rot. Bonds1

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

2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 1035690) has the molecular formula C13H8BrFN4S and a molecular weight of 351.20 g/mol. Its IUPAC name is 2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID1035690
Molecular FormulaC13H8BrFN4S
Molecular Weight351.20 g/mol
Exact Mass349.96
IUPAC Name2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cc(Br)ccc1F
InChIInChI=1S/C13H8BrFN4S/c14-6-1-2-10(15)7(3-6)11-8(4-16)12(18)20-13(19)9(11)5-17/h1-3,11H,18-19H2
InChIKeyAYBUTLKRZVFOKK-UHFFFAOYSA-N
XLogP2.81
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 1035690) is 2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1cc(Br)ccc1F.
What is the InChIKey of 2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is AYBUTLKRZVFOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4S/c14-6-1-2-10(15)7(3-6)11-8(4-16)12(18)20-13(19)9(11)5-17/h1-3,11H,18-19H2.
What are the key properties of 2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 351.20 g/mol, XLogP of 2.81, 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-(5-bromo-2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 1035690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).