3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione

C13H12F2N2S — CID 107516796

IUPAC3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
SMILESCc1ccc(-c2nc(C)c(C)[nH]c2=S)c(F)c1F
InChIInChI=1S/C13H12F2N2S/c1-6-4-5-9(11(15)10(6)14)12-13(18)17-8(3)7(2)16-12/h4-5H,1-3H3,(H,17,18)
InChIKeyCFAIPQSYTUTGMF-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.01
Rot. Bonds1

About 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione

3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione (PubChem CID 107516796) has the molecular formula C13H12F2N2S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
PubChem CID107516796
Molecular FormulaC13H12F2N2S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
SMILESCc1ccc(-c2nc(C)c(C)[nH]c2=S)c(F)c1F
InChIInChI=1S/C13H12F2N2S/c1-6-4-5-9(11(15)10(6)14)12-13(18)17-8(3)7(2)16-12/h4-5H,1-3H3,(H,17,18)
InChIKeyCFAIPQSYTUTGMF-UHFFFAOYSA-N
XLogP4.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.01
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 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The IUPAC name of 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione (CID 107516796) is 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione.
What is the SMILES notation for 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The canonical SMILES for 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione is Cc1ccc(-c2nc(C)c(C)[nH]c2=S)c(F)c1F.
What is the InChIKey of 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The InChIKey is CFAIPQSYTUTGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2S/c1-6-4-5-9(11(15)10(6)14)12-13(18)17-8(3)7(2)16-12/h4-5H,1-3H3,(H,17,18).
What are the key properties of 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione has a molecular weight of 266.32 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione is sourced from PubChem (CID 107516796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).