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

C13H11N3S — CID 950869

IUPAC3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cccnc2n1Cc1ccccc1
InChIInChI=1S/C13H11N3S/c17-13-15-11-7-4-8-14-12(11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)
InChIKeySMEKGSJXVOATCK-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.14
Rot. Bonds2

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

3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 950869) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID950869
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cccnc2n1Cc1ccccc1
InChIInChI=1S/C13H11N3S/c17-13-15-11-7-4-8-14-12(11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)
InChIKeySMEKGSJXVOATCK-UHFFFAOYSA-N
XLogP3.14
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.14
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-benzyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 950869) is 3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione is S=c1[nH]c2cccnc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is SMEKGSJXVOATCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c17-13-15-11-7-4-8-14-12(11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17).
What are the key properties of 3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 241.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 950869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).