6-phenyl-3H-pyridine-4-thione

C11H9NS — CID 87522867

IUPAC6-phenyl-3H-pyridine-4-thione
SMILESS=C1C=C(c2ccccc2)N=CC1
InChIInChI=1S/C11H9NS/c13-10-6-7-12-11(8-10)9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyBIPOWNXSXASIME-UHFFFAOYSA-N
MW187.27 g/mol
LogP2.87
Rot. Bonds1

About 6-phenyl-3H-pyridine-4-thione

6-phenyl-3H-pyridine-4-thione (PubChem CID 87522867) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 6-phenyl-3H-pyridine-4-thione.

Molecular Properties

Compound Name6-phenyl-3H-pyridine-4-thione
PubChem CID87522867
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name6-phenyl-3H-pyridine-4-thione
SMILESS=C1C=C(c2ccccc2)N=CC1
InChIInChI=1S/C11H9NS/c13-10-6-7-12-11(8-10)9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyBIPOWNXSXASIME-UHFFFAOYSA-N
XLogP2.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3H-pyridine-4-thione?
The IUPAC name of 6-phenyl-3H-pyridine-4-thione (CID 87522867) is 6-phenyl-3H-pyridine-4-thione.
What is the SMILES notation for 6-phenyl-3H-pyridine-4-thione?
The canonical SMILES for 6-phenyl-3H-pyridine-4-thione is S=C1C=C(c2ccccc2)N=CC1.
What is the InChIKey of 6-phenyl-3H-pyridine-4-thione?
The InChIKey is BIPOWNXSXASIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c13-10-6-7-12-11(8-10)9-4-2-1-3-5-9/h1-5,7-8H,6H2.
What are the key properties of 6-phenyl-3H-pyridine-4-thione?
6-phenyl-3H-pyridine-4-thione has a molecular weight of 187.27 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3H-pyridine-4-thione is sourced from PubChem (CID 87522867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).