2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one

C12H11FN2OS2 — CID 18768350

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H11FN2OS2/c1-17-10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyISRZDGWGIRGPBN-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.92
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one

2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 18768350) has the molecular formula C12H11FN2OS2 and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID18768350
Molecular FormulaC12H11FN2OS2
Molecular Weight282.37 g/mol
Exact Mass282.03
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H11FN2OS2/c1-17-10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyISRZDGWGIRGPBN-UHFFFAOYSA-N
XLogP2.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one (CID 18768350) is 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one is CSc1cnc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ISRZDGWGIRGPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS2/c1-17-10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 282.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 18768350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).