3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

C11H6F4N2OS — CID 139907688

IUPAC3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C11H6F4N2OS/c12-6-1-3-7(4-2-6)17-9(18)5-8(11(13,14)15)16-10(17)19/h1-5H,(H,16,19)
InChIKeyAARWDJSVKXSQEK-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.05
Rot. Bonds1

About 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 139907688) has the molecular formula C11H6F4N2OS and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID139907688
Molecular FormulaC11H6F4N2OS
Molecular Weight290.24 g/mol
Exact Mass290.01
IUPAC Name3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C11H6F4N2OS/c12-6-1-3-7(4-2-6)17-9(18)5-8(11(13,14)15)16-10(17)19/h1-5H,(H,16,19)
InChIKeyAARWDJSVKXSQEK-UHFFFAOYSA-N
XLogP3.05
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 139907688) is 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is O=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is AARWDJSVKXSQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2OS/c12-6-1-3-7(4-2-6)17-9(18)5-8(11(13,14)15)16-10(17)19/h1-5H,(H,16,19).
What are the key properties of 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 290.24 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 139907688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).