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

C17H12BrFN2OS — CID 30632305

IUPAC1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESO=c1c(SCc2cccc(F)c2)nccn1-c1ccc(Br)cc1
InChIInChI=1S/C17H12BrFN2OS/c18-13-4-6-15(7-5-13)21-9-8-20-16(17(21)22)23-11-12-2-1-3-14(19)10-12/h1-10H,11H2
InChIKeyIMIYZELLNVYUSY-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.43
Rot. Bonds4

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

1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one (PubChem CID 30632305) has the molecular formula C17H12BrFN2OS and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
PubChem CID30632305
Molecular FormulaC17H12BrFN2OS
Molecular Weight391.27 g/mol
Exact Mass389.98
IUPAC Name1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESO=c1c(SCc2cccc(F)c2)nccn1-c1ccc(Br)cc1
InChIInChI=1S/C17H12BrFN2OS/c18-13-4-6-15(7-5-13)21-9-8-20-16(17(21)22)23-11-12-2-1-3-14(19)10-12/h1-10H,11H2
InChIKeyIMIYZELLNVYUSY-UHFFFAOYSA-N
XLogP4.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)pyrazin-2-one
CID 18579495
3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one
CID 16824560
3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one
CID 46337638
1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one
CID 9153749
3-[(3-chlorophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)pyrazin-2-one
CID 42553786
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-fluorophenyl)pyrazin-2-one
CID 20941794
2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 45498918
1-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 7386613
3-(cyclopropylmethylsulfanyl)-1-(3-fluorophenyl)pyrazin-2-one
CID 155976771
1-(3-methoxyphenyl)-3-[(3-methylphenyl)methylsulfanyl]pyrazin-2-one
CID 20942000
2-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 18579522
N-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 16824601

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one (CID 30632305) is 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one is O=c1c(SCc2cccc(F)c2)nccn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The InChIKey is IMIYZELLNVYUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2OS/c18-13-4-6-15(7-5-13)21-9-8-20-16(17(21)22)23-11-12-2-1-3-14(19)10-12/h1-10H,11H2.
What are the key properties of 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one?
1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one has a molecular weight of 391.27 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one is sourced from PubChem (CID 30632305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).