6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione

C16H25N3S — CID 107816876

IUPAC6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2CCCCCCC(C)C
InChIInChI=1S/C16H25N3S/c1-12(2)8-6-4-5-7-9-19-15-14(18-16(19)20)10-13(3)11-17-15/h10-12H,4-9H2,1-3H3,(H,18,20)
InChIKeyCNQPMDBHNRMGDK-UHFFFAOYSA-N
MW291.46 g/mol
LogP5.01
Rot. Bonds7

About 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione

6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 107816876) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID107816876
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2CCCCCCC(C)C
InChIInChI=1S/C16H25N3S/c1-12(2)8-6-4-5-7-9-19-15-14(18-16(19)20)10-13(3)11-17-15/h10-12H,4-9H2,1-3H3,(H,18,20)
InChIKeyCNQPMDBHNRMGDK-UHFFFAOYSA-N
XLogP5.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 107816876) is 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cnc2c(c1)[nH]c(=S)n2CCCCCCC(C)C.
What is the InChIKey of 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is CNQPMDBHNRMGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12(2)8-6-4-5-7-9-19-15-14(18-16(19)20)10-13(3)11-17-15/h10-12H,4-9H2,1-3H3,(H,18,20).
What are the key properties of 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 291.46 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 107816876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).