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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Related Compounds

CID 2761171
CID 2761171
CID 79
CID 79
CID 7506
CID 7506
CID 11388
CID 11388
CID 23905
CID 23905
CID 61715
CID 61715
CID 78405
CID 78405
CID 261474
CID 261474
CID 12306779
CID 12306779
CID 854051
CID 854051
CID 13557523
CID 13557523
CID 80923
CID 80923

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).