3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione

C12H10F2N2S — CID 106514156

IUPAC3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione
SMILESCc1nc(-c2cc(F)cc(F)c2)c(=S)[nH]c1C
InChIInChI=1S/C12H10F2N2S/c1-6-7(2)16-12(17)11(15-6)8-3-9(13)5-10(14)4-8/h3-5H,1-2H3,(H,16,17)
InChIKeyFHTYQOZMTCHRPP-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.70
Rot. Bonds1

About 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione

3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione (PubChem CID 106514156) has the molecular formula C12H10F2N2S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione
PubChem CID106514156
Molecular FormulaC12H10F2N2S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione
SMILESCc1nc(-c2cc(F)cc(F)c2)c(=S)[nH]c1C
InChIInChI=1S/C12H10F2N2S/c1-6-7(2)16-12(17)11(15-6)8-3-9(13)5-10(14)4-8/h3-5H,1-2H3,(H,16,17)
InChIKeyFHTYQOZMTCHRPP-UHFFFAOYSA-N
XLogP3.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.70
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-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The IUPAC name of 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione (CID 106514156) is 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione.
What is the SMILES notation for 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The canonical SMILES for 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione is Cc1nc(-c2cc(F)cc(F)c2)c(=S)[nH]c1C.
What is the InChIKey of 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The InChIKey is FHTYQOZMTCHRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2S/c1-6-7(2)16-12(17)11(15-6)8-3-9(13)5-10(14)4-8/h3-5H,1-2H3,(H,16,17).
What are the key properties of 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione has a molecular weight of 252.29 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione is sourced from PubChem (CID 106514156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).