2-ethyl-1H-pyridine-4-thione

C7H9NS — CID 19066657

IUPAC2-ethyl-1H-pyridine-4-thione
SMILESCCc1cc(=S)cc[nH]1
InChIInChI=1S/C7H9NS/c1-2-6-5-7(9)3-4-8-6/h3-5H,2H2,1H3,(H,8,9)
InChIKeyHIJXBFJPIKJPAF-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.31
Rot. Bonds1

About 2-ethyl-1H-pyridine-4-thione

2-ethyl-1H-pyridine-4-thione (PubChem CID 19066657) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2-ethyl-1H-pyridine-4-thione.

Molecular Properties

Compound Name2-ethyl-1H-pyridine-4-thione
PubChem CID19066657
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name2-ethyl-1H-pyridine-4-thione
SMILESCCc1cc(=S)cc[nH]1
InChIInChI=1S/C7H9NS/c1-2-6-5-7(9)3-4-8-6/h3-5H,2H2,1H3,(H,8,9)
InChIKeyHIJXBFJPIKJPAF-UHFFFAOYSA-N
XLogP2.31
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-ethyl-1H-pyridine-4-thione?
The IUPAC name of 2-ethyl-1H-pyridine-4-thione (CID 19066657) is 2-ethyl-1H-pyridine-4-thione.
What is the SMILES notation for 2-ethyl-1H-pyridine-4-thione?
The canonical SMILES for 2-ethyl-1H-pyridine-4-thione is CCc1cc(=S)cc[nH]1.
What is the InChIKey of 2-ethyl-1H-pyridine-4-thione?
The InChIKey is HIJXBFJPIKJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-2-6-5-7(9)3-4-8-6/h3-5H,2H2,1H3,(H,8,9).
What are the key properties of 2-ethyl-1H-pyridine-4-thione?
2-ethyl-1H-pyridine-4-thione has a molecular weight of 139.22 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1H-pyridine-4-thione is sourced from PubChem (CID 19066657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).