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

C17H12F2N2OS — CID 20941793

IUPAC1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESO=c1c(SCc2cccc(F)c2)nccn1-c1cccc(F)c1
InChIInChI=1S/C17H12F2N2OS/c18-13-4-1-3-12(9-13)11-23-16-17(22)21(8-7-20-16)15-6-2-5-14(19)10-15/h1-10H,11H2
InChIKeyGEQBJKNQJYNUKS-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.80
Rot. Bonds4

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

1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one (PubChem CID 20941793) has the molecular formula C17H12F2N2OS and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
PubChem CID20941793
Molecular FormulaC17H12F2N2OS
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESO=c1c(SCc2cccc(F)c2)nccn1-c1cccc(F)c1
InChIInChI=1S/C17H12F2N2OS/c18-13-4-1-3-12(9-13)11-23-16-17(22)21(8-7-20-16)15-6-2-5-14(19)10-15/h1-10H,11H2
InChIKeyGEQBJKNQJYNUKS-UHFFFAOYSA-N
XLogP3.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The IUPAC name of 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one (CID 20941793) is 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one is O=c1c(SCc2cccc(F)c2)nccn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The InChIKey is GEQBJKNQJYNUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2OS/c18-13-4-1-3-12(9-13)11-23-16-17(22)21(8-7-20-16)15-6-2-5-14(19)10-15/h1-10H,11H2.
What are the key properties of 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one?
1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one has a molecular weight of 330.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one is sourced from PubChem (CID 20941793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).