1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione

C15H21N3OS — CID 83029038

IUPAC1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESCCC1(CC)CC(n2c(=S)[nH]c3cnccc32)CCO1
InChIInChI=1S/C15H21N3OS/c1-3-15(4-2)9-11(6-8-19-15)18-13-5-7-16-10-12(13)17-14(18)20/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,17,20)
InChIKeyWVECERQQTUCXPF-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.00
Rot. Bonds3

About 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione

1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 83029038) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID83029038
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESCCC1(CC)CC(n2c(=S)[nH]c3cnccc32)CCO1
InChIInChI=1S/C15H21N3OS/c1-3-15(4-2)9-11(6-8-19-15)18-13-5-7-16-10-12(13)17-14(18)20/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,17,20)
InChIKeyWVECERQQTUCXPF-UHFFFAOYSA-N
XLogP4.00
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione (CID 83029038) is 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione is CCC1(CC)CC(n2c(=S)[nH]c3cnccc32)CCO1.
What is the InChIKey of 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is WVECERQQTUCXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-15(4-2)9-11(6-8-19-15)18-13-5-7-16-10-12(13)17-14(18)20/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,17,20).
What are the key properties of 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione?
1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 291.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 83029038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).