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

C12H12BrN5S — CID 106105632

IUPAC6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCn1ccc(CCn2c(=S)[nH]c3cc(Br)cnc32)n1
InChIInChI=1S/C12H12BrN5S/c1-17-4-2-9(16-17)3-5-18-11-10(15-12(18)19)6-8(13)7-14-11/h2,4,6-7H,3,5H2,1H3,(H,15,19)
InChIKeyBVLWSFRNNVSSSY-UHFFFAOYSA-N
MW338.23 g/mol
LogP2.83
Rot. Bonds3

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

6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 106105632) has the molecular formula C12H12BrN5S and a molecular weight of 338.23 g/mol. Its IUPAC name is 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID106105632
Molecular FormulaC12H12BrN5S
Molecular Weight338.23 g/mol
Exact Mass337.00
IUPAC Name6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCn1ccc(CCn2c(=S)[nH]c3cc(Br)cnc32)n1
InChIInChI=1S/C12H12BrN5S/c1-17-4-2-9(16-17)3-5-18-11-10(15-12(18)19)6-8(13)7-14-11/h2,4,6-7H,3,5H2,1H3,(H,15,19)
InChIKeyBVLWSFRNNVSSSY-UHFFFAOYSA-N
XLogP2.83
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(2-pyridin-2-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306601
6-bromo-3-ethyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306089
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79280211
6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106034934
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-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106034767
6-bromo-3-(pyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79307040
4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106105635
4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 79306689
6-bromo-3-(2-cyclobutylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113479064
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114956834

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 106105632) is 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is Cn1ccc(CCn2c(=S)[nH]c3cc(Br)cnc32)n1.
What is the InChIKey of 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is BVLWSFRNNVSSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5S/c1-17-4-2-9(16-17)3-5-18-11-10(15-12(18)19)6-8(13)7-14-11/h2,4,6-7H,3,5H2,1H3,(H,15,19).
What are the key properties of 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 338.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 106105632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).