3-(3-ethoxyphenyl)-1H-pyrazine-2-thione

C12H12N2OS — CID 106519902

IUPAC3-(3-ethoxyphenyl)-1H-pyrazine-2-thione
SMILESCCOc1cccc(-c2ncc[nH]c2=S)c1
InChIInChI=1S/C12H12N2OS/c1-2-15-10-5-3-4-9(8-10)11-12(16)14-7-6-13-11/h3-8H,2H2,1H3,(H,14,16)
InChIKeyKJDLKOTWXWHDAQ-UHFFFAOYSA-N
MW232.31 g/mol
LogP3.20
Rot. Bonds3

About 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione

3-(3-ethoxyphenyl)-1H-pyrazine-2-thione (PubChem CID 106519902) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-1H-pyrazine-2-thione
PubChem CID106519902
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name3-(3-ethoxyphenyl)-1H-pyrazine-2-thione
SMILESCCOc1cccc(-c2ncc[nH]c2=S)c1
InChIInChI=1S/C12H12N2OS/c1-2-15-10-5-3-4-9(8-10)11-12(16)14-7-6-13-11/h3-8H,2H2,1H3,(H,14,16)
InChIKeyKJDLKOTWXWHDAQ-UHFFFAOYSA-N
XLogP3.20
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxyphenyl)-1H-pyridine-4-thione
CID 106519869
3-pyridin-3-yl-1H-pyrazine-2-thione
CID 106513816
3-(3-ethoxyphenyl)-1H-pyridin-2-one
CID 53217766
CID 88533014
CID 88533014
2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106519900
4-[3-(3-ethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]pyridine
CID 22037470
6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
CID 106519878
4-(3-ethoxyphenyl)imidazole-1,5-diamine
CID 62482761
3-(2-methylquinolin-6-yl)-1H-pyrazine-2-thione
CID 106519588
2-[3-(3-ethoxyphenyl)-1,2-oxazol-4-yl]acetic acid
CID 82295657
2-(3-ethoxyphenyl)aniline
CID 57482711
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione?
The IUPAC name of 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione (CID 106519902) is 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione.
What is the SMILES notation for 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione?
The canonical SMILES for 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione is CCOc1cccc(-c2ncc[nH]c2=S)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione?
The InChIKey is KJDLKOTWXWHDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-2-15-10-5-3-4-9(8-10)11-12(16)14-7-6-13-11/h3-8H,2H2,1H3,(H,14,16).
What are the key properties of 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione?
3-(3-ethoxyphenyl)-1H-pyrazine-2-thione has a molecular weight of 232.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-1H-pyrazine-2-thione is sourced from PubChem (CID 106519902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).