3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione

C17H27N3S — CID 81140734

IUPAC3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCCCCCCCCCn1c(=S)[nH]c2ccc(C)nc21
InChIInChI=1S/C17H27N3S/c1-3-4-5-6-7-8-9-10-13-20-16-15(19-17(20)21)12-11-14(2)18-16/h11-12H,3-10,13H2,1-2H3,(H,19,21)
InChIKeyUTEQNJSYQZFUAT-UHFFFAOYSA-N
MW305.49 g/mol
LogP5.54
Rot. Bonds9

About 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione

3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 81140734) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID81140734
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCCCCCCCCCn1c(=S)[nH]c2ccc(C)nc21
InChIInChI=1S/C17H27N3S/c1-3-4-5-6-7-8-9-10-13-20-16-15(19-17(20)21)12-11-14(2)18-16/h11-12H,3-10,13H2,1-2H3,(H,19,21)
InChIKeyUTEQNJSYQZFUAT-UHFFFAOYSA-N
XLogP5.54
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.49
LogP ≤ 55.54
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 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 81140734) is 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is CCCCCCCCCCn1c(=S)[nH]c2ccc(C)nc21.
What is the InChIKey of 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is UTEQNJSYQZFUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-3-4-5-6-7-8-9-10-13-20-16-15(19-17(20)21)12-11-14(2)18-16/h11-12H,3-10,13H2,1-2H3,(H,19,21).
What are the key properties of 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 305.49 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 81140734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).