5-butyl-1H-pyridine-2-thione

C9H13NS — CID 59132431

IUPAC5-butyl-1H-pyridine-2-thione
SMILESCCCCc1ccc(=S)[nH]c1
InChIInChI=1S/C9H13NS/c1-2-3-4-8-5-6-9(11)10-7-8/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyNJKGBDCSOZRGOW-UHFFFAOYSA-N
MW167.28 g/mol
LogP3.09
Rot. Bonds3

About 5-butyl-1H-pyridine-2-thione

5-butyl-1H-pyridine-2-thione (PubChem CID 59132431) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 5-butyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-butyl-1H-pyridine-2-thione
PubChem CID59132431
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name5-butyl-1H-pyridine-2-thione
SMILESCCCCc1ccc(=S)[nH]c1
InChIInChI=1S/C9H13NS/c1-2-3-4-8-5-6-9(11)10-7-8/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyNJKGBDCSOZRGOW-UHFFFAOYSA-N
XLogP3.09
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.09
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 5-butyl-1H-pyridine-2-thione?
The IUPAC name of 5-butyl-1H-pyridine-2-thione (CID 59132431) is 5-butyl-1H-pyridine-2-thione.
What is the SMILES notation for 5-butyl-1H-pyridine-2-thione?
The canonical SMILES for 5-butyl-1H-pyridine-2-thione is CCCCc1ccc(=S)[nH]c1.
What is the InChIKey of 5-butyl-1H-pyridine-2-thione?
The InChIKey is NJKGBDCSOZRGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-3-4-8-5-6-9(11)10-7-8/h5-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 5-butyl-1H-pyridine-2-thione?
5-butyl-1H-pyridine-2-thione has a molecular weight of 167.28 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1H-pyridine-2-thione is sourced from PubChem (CID 59132431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).