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

C10H11F2N3OS — CID 114126807

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)COCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C10H11F2N3OS/c11-9(12)6-16-4-3-15-8-1-2-13-5-7(8)14-10(15)17/h1-2,5,9H,3-4,6H2,(H,14,17)
InChIKeyXLENWQCPSBKPMM-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.38
Rot. Bonds5

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

1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 114126807) has the molecular formula C10H11F2N3OS and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID114126807
Molecular FormulaC10H11F2N3OS
Molecular Weight259.28 g/mol
Exact Mass259.06
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)COCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C10H11F2N3OS/c11-9(12)6-16-4-3-15-8-1-2-13-5-7(8)14-10(15)17/h1-2,5,9H,3-4,6H2,(H,14,17)
InChIKeyXLENWQCPSBKPMM-UHFFFAOYSA-N
XLogP2.38
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione (CID 114126807) is 1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione is FC(F)COCCn1c(=S)[nH]c2cnccc21.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is XLENWQCPSBKPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3OS/c11-9(12)6-16-4-3-15-8-1-2-13-5-7(8)14-10(15)17/h1-2,5,9H,3-4,6H2,(H,14,17).
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione?
1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 259.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 114126807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).