1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one

C20H17F3N2OS — CID 9153749

IUPAC1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one
SMILESCc1cc(C)cc(-n2ccnc(SCc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C20H17F3N2OS/c1-13-8-14(2)10-17(9-13)25-7-6-24-18(19(25)26)27-12-15-4-3-5-16(11-15)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyPYVJYHIJHYLBHU-UHFFFAOYSA-N
MW390.43 g/mol
LogP5.16
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one

1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one (PubChem CID 9153749) has the molecular formula C20H17F3N2OS and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one
PubChem CID9153749
Molecular FormulaC20H17F3N2OS
Molecular Weight390.43 g/mol
Exact Mass390.10
IUPAC Name1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one
SMILESCc1cc(C)cc(-n2ccnc(SCc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C20H17F3N2OS/c1-13-8-14(2)10-17(9-13)25-7-6-24-18(19(25)26)27-12-15-4-3-5-16(11-15)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyPYVJYHIJHYLBHU-UHFFFAOYSA-N
XLogP5.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 30632305
1-(3-methoxyphenyl)-3-[(3-methylphenyl)methylsulfanyl]pyrazin-2-one
CID 20942000
3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one
CID 46337638
3-[(3-chlorophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)pyrazin-2-one
CID 42553786
2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 27372818
3-[(3-chlorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)pyrazin-2-one
CID 46337695
3-[(3-fluorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)pyrazin-2-one
CID 18579495
3-[(3,5-dimethylphenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 21165865
3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one
CID 16824560
2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20941951
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
1-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 7386613

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one (CID 9153749) is 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one is Cc1cc(C)cc(-n2ccnc(SCc3cccc(C(F)(F)F)c3)c2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one?
The InChIKey is PYVJYHIJHYLBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2OS/c1-13-8-14(2)10-17(9-13)25-7-6-24-18(19(25)26)27-12-15-4-3-5-16(11-15)20(21,22)23/h3-11H,12H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one?
1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one has a molecular weight of 390.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one is sourced from PubChem (CID 9153749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).