3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione

C16H17N3S — CID 79289797

IUPAC3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCCCc1ccc(-n2c(=S)[nH]c3cccnc32)cc1
InChIInChI=1S/C16H17N3S/c1-2-3-5-12-7-9-13(10-8-12)19-15-14(18-16(19)20)6-4-11-17-15/h4,6-11H,2-3,5H2,1H3,(H,18,20)
InChIKeyUHQYSEMFOSSPKR-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.43
Rot. Bonds4

About 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione

3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289797) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289797
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCCCc1ccc(-n2c(=S)[nH]c3cccnc32)cc1
InChIInChI=1S/C16H17N3S/c1-2-3-5-12-7-9-13(10-8-12)19-15-14(18-16(19)20)6-4-11-17-15/h4,6-11H,2-3,5H2,1H3,(H,18,20)
InChIKeyUHQYSEMFOSSPKR-UHFFFAOYSA-N
XLogP4.43
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289797) is 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is CCCCc1ccc(-n2c(=S)[nH]c3cccnc32)cc1.
What is the InChIKey of 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is UHQYSEMFOSSPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-2-3-5-12-7-9-13(10-8-12)19-15-14(18-16(19)20)6-4-11-17-15/h4,6-11H,2-3,5H2,1H3,(H,18,20).
What are the key properties of 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 283.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).