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

C11H7F3N2OS — CID 1480541

IUPAC3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)8-6-9(17)16(10(18)15-8)7-4-2-1-3-5-7/h1-6H,(H,15,18)
InChIKeyDQYZBTFUHKZEPC-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.91
Rot. Bonds1

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

3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 1480541) has the molecular formula C11H7F3N2OS and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID1480541
Molecular FormulaC11H7F3N2OS
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC Name3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)8-6-9(17)16(10(18)15-8)7-4-2-1-3-5-7/h1-6H,(H,15,18)
InChIKeyDQYZBTFUHKZEPC-UHFFFAOYSA-N
XLogP2.91
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 1480541) is 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is O=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is DQYZBTFUHKZEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2OS/c12-11(13,14)8-6-9(17)16(10(18)15-8)7-4-2-1-3-5-7/h1-6H,(H,15,18).
What are the key properties of 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 272.25 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 1480541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).