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

C11H8BrN3OS — CID 79306745

IUPAC6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1Cc1ccco1
InChIInChI=1S/C11H8BrN3OS/c12-7-4-9-10(13-5-7)15(11(17)14-9)6-8-2-1-3-16-8/h1-5H,6H2,(H,14,17)
InChIKeyXYGJQPMTRCPCHW-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.50
Rot. Bonds2

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

6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306745) has the molecular formula C11H8BrN3OS and a molecular weight of 310.18 g/mol. Its IUPAC name is 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306745
Molecular FormulaC11H8BrN3OS
Molecular Weight310.18 g/mol
Exact Mass308.96
IUPAC Name6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1Cc1ccco1
InChIInChI=1S/C11H8BrN3OS/c12-7-4-9-10(13-5-7)15(11(17)14-9)6-8-2-1-3-16-8/h1-5H,6H2,(H,14,17)
InChIKeyXYGJQPMTRCPCHW-UHFFFAOYSA-N
XLogP3.50
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-(pyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79307040
6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306401
3-[2-(furan-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289225
6-bromo-3-[(2,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306766
6-bromo-3-(2-pyridin-2-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306601
6-bromo-3-(2-methoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306823
6-bromo-3-[2-(2-fluorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306380
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114956834
2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)acetamide
CID 79306600
6-bromo-3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106034767
6-methyl-3-[(5-methylfuran-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301518
5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 115469800

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306745) is 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione is S=c1[nH]c2cc(Br)cnc2n1Cc1ccco1.
What is the InChIKey of 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is XYGJQPMTRCPCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3OS/c12-7-4-9-10(13-5-7)15(11(17)14-9)6-8-2-1-3-16-8/h1-5H,6H2,(H,14,17).
What are the key properties of 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 310.18 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(furan-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).