3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one

C18H15FN2OS — CID 46337638

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one
SMILESCc1ccc(-n2ccnc(SCc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C18H15FN2OS/c1-13-2-8-16(9-3-13)21-11-10-20-17(18(21)22)23-12-14-4-6-15(19)7-5-14/h2-11H,12H2,1H3
InChIKeyBWZCCJZGXGMCBM-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.97
Rot. Bonds4

About 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one

3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one (PubChem CID 46337638) has the molecular formula C18H15FN2OS and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one
PubChem CID46337638
Molecular FormulaC18H15FN2OS
Molecular Weight326.40 g/mol
Exact Mass326.09
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one
SMILESCc1ccc(-n2ccnc(SCc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C18H15FN2OS/c1-13-2-8-16(9-3-13)21-11-10-20-17(18(21)22)23-12-14-4-6-15(19)7-5-14/h2-11H,12H2,1H3
InChIKeyBWZCCJZGXGMCBM-UHFFFAOYSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one (CID 46337638) is 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one is Cc1ccc(-n2ccnc(SCc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one?
The InChIKey is BWZCCJZGXGMCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2OS/c1-13-2-8-16(9-3-13)21-11-10-20-17(18(21)22)23-12-14-4-6-15(19)7-5-14/h2-11H,12H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one?
3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one has a molecular weight of 326.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one is sourced from PubChem (CID 46337638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).