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

C13H8F2N4S — CID 781504

IUPAC2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cc(F)ccc1F
InChIInChI=1S/C13H8F2N4S/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
InChIKeyGTMAOYXRWPRMAY-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.18
Rot. Bonds1

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

2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 781504) has the molecular formula C13H8F2N4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID781504
Molecular FormulaC13H8F2N4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cc(F)ccc1F
InChIInChI=1S/C13H8F2N4S/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
InChIKeyGTMAOYXRWPRMAY-UHFFFAOYSA-N
XLogP2.18
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.18
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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 781504) is 2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1cc(F)ccc1F.
What is the InChIKey of 2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is GTMAOYXRWPRMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4S/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-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 290.30 g/mol, XLogP of 2.18, 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-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 781504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).