6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C12H10F2N2OS — CID 10849481

IUPAC6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(Cc2c(F)cccc2F)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H10F2N2OS/c1-6-10(15-12(18)16-11(6)17)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H2,15,16,17,18)
InChIKeyOICCNMPGTGDYPL-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.61
Rot. Bonds2

About 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10849481) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10849481
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(Cc2c(F)cccc2F)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H10F2N2OS/c1-6-10(15-12(18)16-11(6)17)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H2,15,16,17,18)
InChIKeyOICCNMPGTGDYPL-UHFFFAOYSA-N
XLogP2.61
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.61
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-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 10849481) is 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1c(Cc2c(F)cccc2F)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is OICCNMPGTGDYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-6-10(15-12(18)16-11(6)17)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H2,15,16,17,18).
What are the key properties of 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 268.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10849481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).