3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione

C12H12N2OS — CID 106518637

IUPAC3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione
SMILESCOc1ccc(-c2ncc[nH]c2=S)c(C)c1
InChIInChI=1S/C12H12N2OS/c1-8-7-9(15-2)3-4-10(8)11-12(16)14-6-5-13-11/h3-7H,1-2H3,(H,14,16)
InChIKeyUGUCEOJPOYWZIP-UHFFFAOYSA-N
MW232.31 g/mol
LogP3.12
Rot. Bonds2

About 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione

3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione (PubChem CID 106518637) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione
PubChem CID106518637
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione
SMILESCOc1ccc(-c2ncc[nH]c2=S)c(C)c1
InChIInChI=1S/C12H12N2OS/c1-8-7-9(15-2)3-4-10(8)11-12(16)14-6-5-13-11/h3-7H,1-2H3,(H,14,16)
InChIKeyUGUCEOJPOYWZIP-UHFFFAOYSA-N
XLogP3.12
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione?
The IUPAC name of 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione (CID 106518637) is 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione.
What is the SMILES notation for 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione?
The canonical SMILES for 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione is COc1ccc(-c2ncc[nH]c2=S)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione?
The InChIKey is UGUCEOJPOYWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-7-9(15-2)3-4-10(8)11-12(16)14-6-5-13-11/h3-7H,1-2H3,(H,14,16).
What are the key properties of 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione?
3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione has a molecular weight of 232.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione is sourced from PubChem (CID 106518637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).