6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one

C8H6N2O2S — CID 4774866

IUPAC6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccco2)[nH]c(=S)[nH]1
InChIInChI=1S/C8H6N2O2S/c11-7-4-5(9-8(13)10-7)6-2-1-3-12-6/h1-4H,(H2,9,10,11,13)
InChIKeyJBTDYJPIFGGRNA-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.69
Rot. Bonds1

About 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 4774866) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID4774866
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccco2)[nH]c(=S)[nH]1
InChIInChI=1S/C8H6N2O2S/c11-7-4-5(9-8(13)10-7)6-2-1-3-12-6/h1-4H,(H2,9,10,11,13)
InChIKeyJBTDYJPIFGGRNA-UHFFFAOYSA-N
XLogP1.69
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 4774866) is 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(-c2ccco2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JBTDYJPIFGGRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c11-7-4-5(9-8(13)10-7)6-2-1-3-12-6/h1-4H,(H2,9,10,11,13).
What are the key properties of 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 194.22 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 4774866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).