3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione

C18H16N2S — CID 4173629

IUPAC3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione
SMILESCc1ccc(-c2cnc(-c3ccc(C)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C18H16N2S/c1-12-3-7-14(8-4-12)16-11-19-17(18(21)20-16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,21)
InChIKeyUTADGSLBBSPEKB-UHFFFAOYSA-N
MW292.41 g/mol
LogP5.09
Rot. Bonds2

About 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione

3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione (PubChem CID 4173629) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione
PubChem CID4173629
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione
SMILESCc1ccc(-c2cnc(-c3ccc(C)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C18H16N2S/c1-12-3-7-14(8-4-12)16-11-19-17(18(21)20-16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,21)
InChIKeyUTADGSLBBSPEKB-UHFFFAOYSA-N
XLogP5.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.41
LogP ≤ 55.09
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 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione?
The IUPAC name of 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione (CID 4173629) is 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione.
What is the SMILES notation for 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione?
The canonical SMILES for 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione is Cc1ccc(-c2cnc(-c3ccc(C)cc3)c(=S)[nH]2)cc1.
What is the InChIKey of 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione?
The InChIKey is UTADGSLBBSPEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-12-3-7-14(8-4-12)16-11-19-17(18(21)20-16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,21).
What are the key properties of 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione?
3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione has a molecular weight of 292.41 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione is sourced from PubChem (CID 4173629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).