6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one

C9H9FN4OS — CID 122543717

IUPAC6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one
SMILESCC(C)n1cc2nc(F)c(=O)[nH]c2nc1=S
InChIInChI=1S/C9H9FN4OS/c1-4(2)14-3-5-7(13-9(14)16)12-8(15)6(10)11-5/h3-4H,1-2H3,(H,12,13,15,16)
InChIKeyCVBUPAVEJNDVDX-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.57
Rot. Bonds1

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

6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one (PubChem CID 122543717) has the molecular formula C9H9FN4OS and a molecular weight of 240.26 g/mol. Its IUPAC name is 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one.

Molecular Properties

Compound Name6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one
PubChem CID122543717
Molecular FormulaC9H9FN4OS
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Name6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one
SMILESCC(C)n1cc2nc(F)c(=O)[nH]c2nc1=S
InChIInChI=1S/C9H9FN4OS/c1-4(2)14-3-5-7(13-9(14)16)12-8(15)6(10)11-5/h3-4H,1-2H3,(H,12,13,15,16)
InChIKeyCVBUPAVEJNDVDX-UHFFFAOYSA-N
XLogP1.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.57
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 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one?
The IUPAC name of 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one (CID 122543717) is 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one.
What is the SMILES notation for 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one?
The canonical SMILES for 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one is CC(C)n1cc2nc(F)c(=O)[nH]c2nc1=S.
What is the InChIKey of 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one?
The InChIKey is CVBUPAVEJNDVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4OS/c1-4(2)14-3-5-7(13-9(14)16)12-8(15)6(10)11-5/h3-4H,1-2H3,(H,12,13,15,16).
What are the key properties of 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one?
6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one has a molecular weight of 240.26 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-propan-2-yl-2-sulfanylidene-8H-pteridin-7-one is sourced from PubChem (CID 122543717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).