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

C13H13FN2S — CID 106520300

IUPAC3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
SMILESCc1ccc(-c2nc(C)c(C)[nH]c2=S)cc1F
InChIInChI=1S/C13H13FN2S/c1-7-4-5-10(6-11(7)14)12-13(17)16-9(3)8(2)15-12/h4-6H,1-3H3,(H,16,17)
InChIKeyQIKYGAPPEXQUDQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.87
Rot. Bonds1

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

3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione (PubChem CID 106520300) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
PubChem CID106520300
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
SMILESCc1ccc(-c2nc(C)c(C)[nH]c2=S)cc1F
InChIInChI=1S/C13H13FN2S/c1-7-4-5-10(6-11(7)14)12-13(17)16-9(3)8(2)15-12/h4-6H,1-3H3,(H,16,17)
InChIKeyQIKYGAPPEXQUDQ-UHFFFAOYSA-N
XLogP3.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.87
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-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione (CID 106520300) is 3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione is Cc1ccc(-c2nc(C)c(C)[nH]c2=S)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The InChIKey is QIKYGAPPEXQUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-7-4-5-10(6-11(7)14)12-13(17)16-9(3)8(2)15-12/h4-6H,1-3H3,(H,16,17).
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione has a molecular weight of 248.33 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione is sourced from PubChem (CID 106520300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).