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

C13H8BrF2N3OS — CID 79278750

IUPAC6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESFC(F)Oc1ccc(-n2c(=S)[nH]c3cc(Br)cnc32)cc1
InChIInChI=1S/C13H8BrF2N3OS/c14-7-5-10-11(17-6-7)19(13(21)18-10)8-1-3-9(4-2-8)20-12(15)16/h1-6,12H,(H,18,21)
InChIKeyNWHNNDNMQBKIGG-UHFFFAOYSA-N
MW372.19 g/mol
LogP4.45
Rot. Bonds3

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

6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79278750) has the molecular formula C13H8BrF2N3OS and a molecular weight of 372.19 g/mol. Its IUPAC name is 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79278750
Molecular FormulaC13H8BrF2N3OS
Molecular Weight372.19 g/mol
Exact Mass370.95
IUPAC Name6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESFC(F)Oc1ccc(-n2c(=S)[nH]c3cc(Br)cnc32)cc1
InChIInChI=1S/C13H8BrF2N3OS/c14-7-5-10-11(17-6-7)19(13(21)18-10)8-1-3-9(4-2-8)20-12(15)16/h1-6,12H,(H,18,21)
InChIKeyNWHNNDNMQBKIGG-UHFFFAOYSA-N
XLogP4.45
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79278750) is 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione is FC(F)Oc1ccc(-n2c(=S)[nH]c3cc(Br)cnc32)cc1.
What is the InChIKey of 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is NWHNNDNMQBKIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3OS/c14-7-5-10-11(17-6-7)19(13(21)18-10)8-1-3-9(4-2-8)20-12(15)16/h1-6,12H,(H,18,21).
What are the key properties of 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 372.19 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79278750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).