4-bromo-1H-pyridine-2-thione

C5H4BrNS — CID 67809265

IUPAC4-bromo-1H-pyridine-2-thione
SMILESS=c1cc(Br)cc[nH]1
InChIInChI=1S/C5H4BrNS/c6-4-1-2-7-5(8)3-4/h1-3H,(H,7,8)
InChIKeyFLIZDKLYNQIEQD-UHFFFAOYSA-N
MW190.07 g/mol
LogP2.51
Rot. Bonds

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

4-bromo-1H-pyridine-2-thione (PubChem CID 67809265) has the molecular formula C5H4BrNS and a molecular weight of 190.07 g/mol. Its IUPAC name is 4-bromo-1H-pyridine-2-thione.

Molecular Properties

Compound Name4-bromo-1H-pyridine-2-thione
PubChem CID67809265
Molecular FormulaC5H4BrNS
Molecular Weight190.07 g/mol
Exact Mass188.92
IUPAC Name4-bromo-1H-pyridine-2-thione
SMILESS=c1cc(Br)cc[nH]1
InChIInChI=1S/C5H4BrNS/c6-4-1-2-7-5(8)3-4/h1-3H,(H,7,8)
InChIKeyFLIZDKLYNQIEQD-UHFFFAOYSA-N
XLogP2.51
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 52.51
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 4-bromo-1H-pyridine-2-thione?
The IUPAC name of 4-bromo-1H-pyridine-2-thione (CID 67809265) is 4-bromo-1H-pyridine-2-thione.
What is the SMILES notation for 4-bromo-1H-pyridine-2-thione?
The canonical SMILES for 4-bromo-1H-pyridine-2-thione is S=c1cc(Br)cc[nH]1.
What is the InChIKey of 4-bromo-1H-pyridine-2-thione?
The InChIKey is FLIZDKLYNQIEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNS/c6-4-1-2-7-5(8)3-4/h1-3H,(H,7,8).
What are the key properties of 4-bromo-1H-pyridine-2-thione?
4-bromo-1H-pyridine-2-thione has a molecular weight of 190.07 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyridine-2-thione is sourced from PubChem (CID 67809265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).