3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one

C8H7FN4OS — CID 118005420

IUPAC3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
SMILESCCn1cc2nc(F)c(=O)[nH]c2nc1=S
InChIInChI=1S/C8H7FN4OS/c1-2-13-3-4-6(12-8(13)15)11-7(14)5(9)10-4/h3H,2H2,1H3,(H,11,12,14,15)
InChIKeyGPBSZKFIXNVBPS-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.01
Rot. Bonds1

About 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one

3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one (PubChem CID 118005420) has the molecular formula C8H7FN4OS and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one.

Molecular Properties

Compound Name3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
PubChem CID118005420
Molecular FormulaC8H7FN4OS
Molecular Weight226.24 g/mol
Exact Mass226.03
IUPAC Name3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
SMILESCCn1cc2nc(F)c(=O)[nH]c2nc1=S
InChIInChI=1S/C8H7FN4OS/c1-2-13-3-4-6(12-8(13)15)11-7(14)5(9)10-4/h3H,2H2,1H3,(H,11,12,14,15)
InChIKeyGPBSZKFIXNVBPS-UHFFFAOYSA-N
XLogP1.01
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The IUPAC name of 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one (CID 118005420) is 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one.
What is the SMILES notation for 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The canonical SMILES for 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one is CCn1cc2nc(F)c(=O)[nH]c2nc1=S.
What is the InChIKey of 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The InChIKey is GPBSZKFIXNVBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4OS/c1-2-13-3-4-6(12-8(13)15)11-7(14)5(9)10-4/h3H,2H2,1H3,(H,11,12,14,15).
What are the key properties of 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one has a molecular weight of 226.24 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-2-sulfanylidene-8H-pteridin-7-one is sourced from PubChem (CID 118005420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).