2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile

C12H9N5S — CID 604802

IUPAC2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cccnc1
InChIInChI=1S/C12H9N5S/c13-4-8-10(7-2-1-3-17-6-7)9(5-14)12(16)18-11(8)15/h1-3,6,10H,15-16H2
InChIKeyKDKVQTKLWWJERB-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.30
Rot. Bonds1

About 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 604802) has the molecular formula C12H9N5S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
PubChem CID604802
Molecular FormulaC12H9N5S
Molecular Weight255.31 g/mol
Exact Mass255.06
IUPAC Name2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cccnc1
InChIInChI=1S/C12H9N5S/c13-4-8-10(7-2-1-3-17-6-7)9(5-14)12(16)18-11(8)15/h1-3,6,10H,15-16H2
InChIKeyKDKVQTKLWWJERB-UHFFFAOYSA-N
XLogP1.30
TPSA112.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile (CID 604802) is 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1cccnc1.
What is the InChIKey of 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is KDKVQTKLWWJERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5S/c13-4-8-10(7-2-1-3-17-6-7)9(5-14)12(16)18-11(8)15/h1-3,6,10H,15-16H2.
What are the key properties of 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 255.31 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 604802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).