3-ethyl-1H-pyridine-4-thione

C7H9NS — CID 73011444

IUPAC3-ethyl-1H-pyridine-4-thione
SMILESCCc1c[nH]ccc1=S
InChIInChI=1S/C7H9NS/c1-2-6-5-8-4-3-7(6)9/h3-5H,2H2,1H3,(H,8,9)
InChIKeyVXFCSLSMTKQQSJ-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.31
Rot. Bonds1

About 3-ethyl-1H-pyridine-4-thione

3-ethyl-1H-pyridine-4-thione (PubChem CID 73011444) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 3-ethyl-1H-pyridine-4-thione.

Molecular Properties

Compound Name3-ethyl-1H-pyridine-4-thione
PubChem CID73011444
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name3-ethyl-1H-pyridine-4-thione
SMILESCCc1c[nH]ccc1=S
InChIInChI=1S/C7H9NS/c1-2-6-5-8-4-3-7(6)9/h3-5H,2H2,1H3,(H,8,9)
InChIKeyVXFCSLSMTKQQSJ-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 3-ethyl-1H-pyridine-4-thione?
The IUPAC name of 3-ethyl-1H-pyridine-4-thione (CID 73011444) is 3-ethyl-1H-pyridine-4-thione.
What is the SMILES notation for 3-ethyl-1H-pyridine-4-thione?
The canonical SMILES for 3-ethyl-1H-pyridine-4-thione is CCc1c[nH]ccc1=S.
What is the InChIKey of 3-ethyl-1H-pyridine-4-thione?
The InChIKey is VXFCSLSMTKQQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-2-6-5-8-4-3-7(6)9/h3-5H,2H2,1H3,(H,8,9).
What are the key properties of 3-ethyl-1H-pyridine-4-thione?
3-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 3-ethyl-1H-pyridine-4-thione is sourced from PubChem (CID 73011444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).