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

C7H5FN4OS — CID 122544864

IUPAC6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one
SMILESCn1cc2nc(F)c(=O)[nH]c2nc1=S
InChIInChI=1S/C7H5FN4OS/c1-12-2-3-5(11-7(12)14)10-6(13)4(8)9-3/h2H,1H3,(H,10,11,13,14)
InChIKeyGZWNXFZCOCUBPC-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.53
Rot. Bonds

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

6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one (PubChem CID 122544864) has the molecular formula C7H5FN4OS and a molecular weight of 212.21 g/mol. Its IUPAC name is 6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one.

Molecular Properties

Compound Name6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one
PubChem CID122544864
Molecular FormulaC7H5FN4OS
Molecular Weight212.21 g/mol
Exact Mass212.02
IUPAC Name6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one
SMILESCn1cc2nc(F)c(=O)[nH]c2nc1=S
InChIInChI=1S/C7H5FN4OS/c1-12-2-3-5(11-7(12)14)10-6(13)4(8)9-3/h2H,1H3,(H,10,11,13,14)
InChIKeyGZWNXFZCOCUBPC-UHFFFAOYSA-N
XLogP0.53
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.53
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-methyl-2-sulfanylidene-8H-pteridin-7-one?
The IUPAC name of 6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one (CID 122544864) is 6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one.
What is the SMILES notation for 6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one?
The canonical SMILES for 6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one is Cn1cc2nc(F)c(=O)[nH]c2nc1=S.
What is the InChIKey of 6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one?
The InChIKey is GZWNXFZCOCUBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN4OS/c1-12-2-3-5(11-7(12)14)10-6(13)4(8)9-3/h2H,1H3,(H,10,11,13,14).
What are the key properties of 6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one?
6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one has a molecular weight of 212.21 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-2-sulfanylidene-8H-pteridin-7-one is sourced from PubChem (CID 122544864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).