5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione

C13H11F3N2OS — CID 106514817

IUPAC5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione
SMILESCc1nc(-c2ccccc2OC(F)(F)F)c(=S)[nH]c1C
InChIInChI=1S/C13H11F3N2OS/c1-7-8(2)18-12(20)11(17-7)9-5-3-4-6-10(9)19-13(14,15)16/h3-6H,1-2H3,(H,18,20)
InChIKeyVYNRMSVAJCDJSS-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.32
Rot. Bonds2

About 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione

5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione (PubChem CID 106514817) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione
PubChem CID106514817
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione
SMILESCc1nc(-c2ccccc2OC(F)(F)F)c(=S)[nH]c1C
InChIInChI=1S/C13H11F3N2OS/c1-7-8(2)18-12(20)11(17-7)9-5-3-4-6-10(9)19-13(14,15)16/h3-6H,1-2H3,(H,18,20)
InChIKeyVYNRMSVAJCDJSS-UHFFFAOYSA-N
XLogP4.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106518375
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
CID 106514804
[5,6-dimethyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-yl]hydrazine
CID 62251303
4-methoxy-6-[2-(trifluoromethoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 106514778
5,6-dimethyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 62204241
6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
CID 106514791
6-methyl-3,5-bis[2-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091442
5-ethyl-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 135996623
3-cyclopropyl-2-methyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine
CID 62224490
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
2,4-dimethyl-6-[2-(trifluoromethoxy)phenyl]pyridine
CID 119020699

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione?
The IUPAC name of 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione (CID 106514817) is 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione.
What is the SMILES notation for 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione?
The canonical SMILES for 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione is Cc1nc(-c2ccccc2OC(F)(F)F)c(=S)[nH]c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione?
The InChIKey is VYNRMSVAJCDJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-7-8(2)18-12(20)11(17-7)9-5-3-4-6-10(9)19-13(14,15)16/h3-6H,1-2H3,(H,18,20).
What are the key properties of 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione?
5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione has a molecular weight of 300.31 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione is sourced from PubChem (CID 106514817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).