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

C14H18BrN3S — CID 79306990

IUPAC6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC1(C)CCC(n2c(=S)[nH]c3cc(Br)cnc32)CC1
InChIInChI=1S/C14H18BrN3S/c1-14(2)5-3-10(4-6-14)18-12-11(17-13(18)19)7-9(15)8-16-12/h7-8,10H,3-6H2,1-2H3,(H,17,19)
InChIKeyQUHNBTJEIXPPEO-UHFFFAOYSA-N
MW340.29 g/mol
LogP5.00
Rot. Bonds1

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

6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306990) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306990
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC1(C)CCC(n2c(=S)[nH]c3cc(Br)cnc32)CC1
InChIInChI=1S/C14H18BrN3S/c1-14(2)5-3-10(4-6-14)18-12-11(17-13(18)19)7-9(15)8-16-12/h7-8,10H,3-6H2,1-2H3,(H,17,19)
InChIKeyQUHNBTJEIXPPEO-UHFFFAOYSA-N
XLogP5.00
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 55.00
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-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306990) is 6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione is CC1(C)CCC(n2c(=S)[nH]c3cc(Br)cnc32)CC1.
What is the InChIKey of 6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is QUHNBTJEIXPPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-14(2)5-3-10(4-6-14)18-12-11(17-13(18)19)7-9(15)8-16-12/h7-8,10H,3-6H2,1-2H3,(H,17,19).
What are the key properties of 6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 340.29 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).