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

C15H14BrN3OS — CID 79280211

IUPAC6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(CCn2c(=S)[nH]c3cc(Br)cnc32)cc1
InChIInChI=1S/C15H14BrN3OS/c1-20-12-4-2-10(3-5-12)6-7-19-14-13(18-15(19)21)8-11(16)9-17-14/h2-5,8-9H,6-7H2,1H3,(H,18,21)
InChIKeyCOERRECKJHALGY-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.11
Rot. Bonds4

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

6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79280211) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79280211
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(CCn2c(=S)[nH]c3cc(Br)cnc32)cc1
InChIInChI=1S/C15H14BrN3OS/c1-20-12-4-2-10(3-5-12)6-7-19-14-13(18-15(19)21)8-11(16)9-17-14/h2-5,8-9H,6-7H2,1H3,(H,18,21)
InChIKeyCOERRECKJHALGY-UHFFFAOYSA-N
XLogP4.11
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.11
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

Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluoro-3-methoxyphenyl)ethyl)-
CID 3001149
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,3-difluoro-6-methoxyphenyl)ethyl)-
CID 3001127
5-bromo-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
CID 975708
2-(3-Bromo-4-methoxyphenyl)-6-methylimidazo[1,2-a]pyridine
CID 843170
2-(3-Bromo-4-methoxyphenyl)-8-methylimidazo[1,2-a]pyridine
CID 886524
1-(5-Bromo-2-pyridyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 3001766
1-(5-Bromo-2-pyridyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
CID 3001769
1-(5-Bromo-2-pyridyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 3001772
3-(2-methoxybenzyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
CID 3238548
(2E)-N-[(5-bromopyridin-2-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1829855
2-N-[2-(dimethylamino)ethyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,5-diamine
CID 155515936
2-N-[2-(dimethylamino)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyridine-2,5-diamine
CID 155535945

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79280211) is 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc(CCn2c(=S)[nH]c3cc(Br)cnc32)cc1.
What is the InChIKey of 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is COERRECKJHALGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-20-12-4-2-10(3-5-12)6-7-19-14-13(18-15(19)21)8-11(16)9-17-14/h2-5,8-9H,6-7H2,1H3,(H,18,21).
What are the key properties of 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 364.27 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79280211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).