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

C12H6BrCl2N3S — CID 79307042

IUPAC6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H6BrCl2N3S/c13-6-3-9-11(16-5-6)18(12(19)17-9)10-2-1-7(14)4-8(10)15/h1-5H,(H,17,19)
InChIKeyPAEBEHJVJFNMBJ-UHFFFAOYSA-N
MW375.08 g/mol
LogP5.15
Rot. Bonds1

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

6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79307042) has the molecular formula C12H6BrCl2N3S and a molecular weight of 375.08 g/mol. Its IUPAC name is 6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79307042
Molecular FormulaC12H6BrCl2N3S
Molecular Weight375.08 g/mol
Exact Mass372.88
IUPAC Name6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H6BrCl2N3S/c13-6-3-9-11(16-5-6)18(12(19)17-9)10-2-1-7(14)4-8(10)15/h1-5H,(H,17,19)
InChIKeyPAEBEHJVJFNMBJ-UHFFFAOYSA-N
XLogP5.15
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.08
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79307042) is 6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione is S=c1[nH]c2cc(Br)cnc2n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is PAEBEHJVJFNMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2N3S/c13-6-3-9-11(16-5-6)18(12(19)17-9)10-2-1-7(14)4-8(10)15/h1-5H,(H,17,19).
What are the key properties of 6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 375.08 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79307042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).