1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione

C11H12F3N3S — CID 113327856

IUPAC1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)(F)CCCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C11H12F3N3S/c12-11(13,14)4-1-2-6-17-9-3-5-15-7-8(9)16-10(17)18/h3,5,7H,1-2,4,6H2,(H,16,18)
InChIKeyKOYSWPJYIJYYQY-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.83
Rot. Bonds4

About 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione

1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 113327856) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID113327856
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)(F)CCCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C11H12F3N3S/c12-11(13,14)4-1-2-6-17-9-3-5-15-7-8(9)16-10(17)18/h3,5,7H,1-2,4,6H2,(H,16,18)
InChIKeyKOYSWPJYIJYYQY-UHFFFAOYSA-N
XLogP3.83
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione (CID 113327856) is 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione is FC(F)(F)CCCCn1c(=S)[nH]c2cnccc21.
What is the InChIKey of 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is KOYSWPJYIJYYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c12-11(13,14)4-1-2-6-17-9-3-5-15-7-8(9)16-10(17)18/h3,5,7H,1-2,4,6H2,(H,16,18).
What are the key properties of 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione?
1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 275.30 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5,5-trifluoropentyl)-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 113327856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).