3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione

C13H9BrClN3S — CID 81281096

IUPAC3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccnc2c1[nH]c(=S)n2-c1cc(Cl)ccc1Br
InChIInChI=1S/C13H9BrClN3S/c1-7-4-5-16-12-11(7)17-13(19)18(12)10-6-8(15)2-3-9(10)14/h2-6H,1H3,(H,17,19)
InChIKeyHGXUFTLDXQYYGQ-UHFFFAOYSA-N
MW354.66 g/mol
LogP4.81
Rot. Bonds1

About 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione

3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 81281096) has the molecular formula C13H9BrClN3S and a molecular weight of 354.66 g/mol. Its IUPAC name is 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID81281096
Molecular FormulaC13H9BrClN3S
Molecular Weight354.66 g/mol
Exact Mass352.94
IUPAC Name3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccnc2c1[nH]c(=S)n2-c1cc(Cl)ccc1Br
InChIInChI=1S/C13H9BrClN3S/c1-7-4-5-16-12-11(7)17-13(19)18(12)10-6-8(15)2-3-9(10)14/h2-6H,1H3,(H,17,19)
InChIKeyHGXUFTLDXQYYGQ-UHFFFAOYSA-N
XLogP4.81
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 54.81
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 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 81281096) is 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione is Cc1ccnc2c1[nH]c(=S)n2-c1cc(Cl)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is HGXUFTLDXQYYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3S/c1-7-4-5-16-12-11(7)17-13(19)18(12)10-6-8(15)2-3-9(10)14/h2-6H,1H3,(H,17,19).
What are the key properties of 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 354.66 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 81281096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).