5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione

C13H11F3N2S — CID 106514663

IUPAC5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)c(=S)[nH]c1C
InChIInChI=1S/C13H11F3N2S/c1-7-8(2)18-12(19)11(17-7)9-3-5-10(6-4-9)13(14,15)16/h3-6H,1-2H3,(H,18,19)
InChIKeyKQSBCTVTJMIYAQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.44
Rot. Bonds1

About 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione

5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione (PubChem CID 106514663) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione.

Molecular Properties

Compound Name5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione
PubChem CID106514663
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)c(=S)[nH]c1C
InChIInChI=1S/C13H11F3N2S/c1-7-8(2)18-12(19)11(17-7)9-3-5-10(6-4-9)13(14,15)16/h3-6H,1-2H3,(H,18,19)
InChIKeyKQSBCTVTJMIYAQ-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione?
The IUPAC name of 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione (CID 106514663) is 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione.
What is the SMILES notation for 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione?
The canonical SMILES for 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione is Cc1nc(-c2ccc(C(F)(F)F)cc2)c(=S)[nH]c1C.
What is the InChIKey of 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione?
The InChIKey is KQSBCTVTJMIYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2S/c1-7-8(2)18-12(19)11(17-7)9-3-5-10(6-4-9)13(14,15)16/h3-6H,1-2H3,(H,18,19).
What are the key properties of 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione?
5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione has a molecular weight of 284.31 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione is sourced from PubChem (CID 106514663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).