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

C12H14BrN3S — CID 79306904

IUPAC6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1CC1CCCC1
InChIInChI=1S/C12H14BrN3S/c13-9-5-10-11(14-6-9)16(12(17)15-10)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,15,17)
InChIKeyVYJJMPRCAUAFNL-UHFFFAOYSA-N
MW312.24 g/mol
LogP4.05
Rot. Bonds2

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

6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306904) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306904
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1CC1CCCC1
InChIInChI=1S/C12H14BrN3S/c13-9-5-10-11(14-6-9)16(12(17)15-10)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,15,17)
InChIKeyVYJJMPRCAUAFNL-UHFFFAOYSA-N
XLogP4.05
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.05
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-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306904) is 6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione is S=c1[nH]c2cc(Br)cnc2n1CC1CCCC1.
What is the InChIKey of 6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is VYJJMPRCAUAFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c13-9-5-10-11(14-6-9)16(12(17)15-10)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,15,17).
What are the key properties of 6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 312.24 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).