6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one

C11H7F3N2O2S — CID 139229775

IUPAC6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-5(2-4-6)7-8(17)15-10(19)16-9(7)18/h1-4H,(H3,15,16,17,18,19)
InChIKeyIMWYWAIDECJCFG-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.82
Rot. Bonds1

About 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one

6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one (PubChem CID 139229775) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one
PubChem CID139229775
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Name6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-5(2-4-6)7-8(17)15-10(19)16-9(7)18/h1-4H,(H3,15,16,17,18,19)
InChIKeyIMWYWAIDECJCFG-UHFFFAOYSA-N
XLogP2.82
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.82
H-Bond Donors ≤ 53
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-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one (CID 139229775) is 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one?
The InChIKey is IMWYWAIDECJCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-5(2-4-6)7-8(17)15-10(19)16-9(7)18/h1-4H,(H3,15,16,17,18,19).
What are the key properties of 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one?
6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one has a molecular weight of 288.25 g/mol, XLogP of 2.82, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-sulfanylidene-5-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-one is sourced from PubChem (CID 139229775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).