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

C12H9Br2N3S2 — CID 106034934

IUPAC6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1CCc1ccc(Br)s1
InChIInChI=1S/C12H9Br2N3S2/c13-7-5-9-11(15-6-7)17(12(18)16-9)4-3-8-1-2-10(14)19-8/h1-2,5-6H,3-4H2,(H,16,18)
InChIKeyLWNPJAZMPASZID-UHFFFAOYSA-N
MW419.17 g/mol
LogP4.92
Rot. Bonds3

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

6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 106034934) has the molecular formula C12H9Br2N3S2 and a molecular weight of 419.17 g/mol. Its IUPAC name is 6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID106034934
Molecular FormulaC12H9Br2N3S2
Molecular Weight419.17 g/mol
Exact Mass416.86
IUPAC Name6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1CCc1ccc(Br)s1
InChIInChI=1S/C12H9Br2N3S2/c13-7-5-9-11(15-6-7)17(12(18)16-9)4-3-8-1-2-10(14)19-8/h1-2,5-6H,3-4H2,(H,16,18)
InChIKeyLWNPJAZMPASZID-UHFFFAOYSA-N
XLogP4.92
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.17
LogP ≤ 54.92
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-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 106034934) is 6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is S=c1[nH]c2cc(Br)cnc2n1CCc1ccc(Br)s1.
What is the InChIKey of 6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is LWNPJAZMPASZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3S2/c13-7-5-9-11(15-6-7)17(12(18)16-9)4-3-8-1-2-10(14)19-8/h1-2,5-6H,3-4H2,(H,16,18).
What are the key properties of 6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 419.17 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 106034934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).