6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one

C13H12F2N2OS — CID 10912987

IUPAC6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCC(c1cc(=O)[nH]c(=S)[nH]1)c1c(F)cccc1F
InChIInChI=1S/C13H12F2N2OS/c1-2-7(10-6-11(18)17-13(19)16-10)12-8(14)4-3-5-9(12)15/h3-7H,2H2,1H3,(H2,16,17,18,19)
InChIKeyILSPAYNKDYIAES-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.25
Rot. Bonds3

About 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10912987) has the molecular formula C13H12F2N2OS and a molecular weight of 282.31 g/mol. Its IUPAC name is 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10912987
Molecular FormulaC13H12F2N2OS
Molecular Weight282.31 g/mol
Exact Mass282.06
IUPAC Name6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCC(c1cc(=O)[nH]c(=S)[nH]1)c1c(F)cccc1F
InChIInChI=1S/C13H12F2N2OS/c1-2-7(10-6-11(18)17-13(19)16-10)12-8(14)4-3-5-9(12)15/h3-7H,2H2,1H3,(H2,16,17,18,19)
InChIKeyILSPAYNKDYIAES-UHFFFAOYSA-N
XLogP3.25
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 10912987) is 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCC(c1cc(=O)[nH]c(=S)[nH]1)c1c(F)cccc1F.
What is the InChIKey of 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ILSPAYNKDYIAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2OS/c1-2-7(10-6-11(18)17-13(19)16-10)12-8(14)4-3-5-9(12)15/h3-7H,2H2,1H3,(H2,16,17,18,19).
What are the key properties of 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 282.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10912987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).