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

C10H10BrF2N3OS — CID 114126816

IUPAC6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESFC(F)COCCn1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C10H10BrF2N3OS/c11-6-3-7-9(14-4-6)16(10(18)15-7)1-2-17-5-8(12)13/h3-4,8H,1-2,5H2,(H,15,18)
InChIKeyAZCRPYFNFQKSHO-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.14
Rot. Bonds5

About 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione

6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 114126816) has the molecular formula C10H10BrF2N3OS and a molecular weight of 338.18 g/mol. Its IUPAC name is 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID114126816
Molecular FormulaC10H10BrF2N3OS
Molecular Weight338.18 g/mol
Exact Mass336.97
IUPAC Name6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESFC(F)COCCn1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C10H10BrF2N3OS/c11-6-3-7-9(14-4-6)16(10(18)15-7)1-2-17-5-8(12)13/h3-4,8H,1-2,5H2,(H,15,18)
InChIKeyAZCRPYFNFQKSHO-UHFFFAOYSA-N
XLogP3.14
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.14
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 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 114126816) is 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is FC(F)COCCn1c(=S)[nH]c2cc(Br)cnc21.
What is the InChIKey of 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is AZCRPYFNFQKSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2N3OS/c11-6-3-7-9(14-4-6)16(10(18)15-7)1-2-17-5-8(12)13/h3-4,8H,1-2,5H2,(H,15,18).
What are the key properties of 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 338.18 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 114126816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).