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

C11H8N4OS — CID 689304

IUPAC2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccco1
InChIInChI=1S/C11H8N4OS/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(15)17-10(6)14/h1-3,9H,14-15H2
InChIKeyCKVCOHNMMGJPQE-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.50
Rot. Bonds1

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

2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 689304) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID689304
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccco1
InChIInChI=1S/C11H8N4OS/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(15)17-10(6)14/h1-3,9H,14-15H2
InChIKeyCKVCOHNMMGJPQE-UHFFFAOYSA-N
XLogP1.50
TPSA112.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.50
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-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile (CID 689304) is 2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1ccco1.
What is the InChIKey of 2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is CKVCOHNMMGJPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(15)17-10(6)14/h1-3,9H,14-15H2.
What are the key properties of 2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 244.28 g/mol, XLogP of 1.50, 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-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 689304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).