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

C13H9ClFN3S — CID 79289727

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESFc1ccc(Cn2c(=S)[nH]c3cccnc32)cc1Cl
InChIInChI=1S/C13H9ClFN3S/c14-9-6-8(3-4-10(9)15)7-18-12-11(17-13(18)19)2-1-5-16-12/h1-6H,7H2,(H,17,19)
InChIKeyAMZXENSHLBVBOW-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.93
Rot. Bonds2

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

3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289727) has the molecular formula C13H9ClFN3S and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289727
Molecular FormulaC13H9ClFN3S
Molecular Weight293.75 g/mol
Exact Mass293.02
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESFc1ccc(Cn2c(=S)[nH]c3cccnc32)cc1Cl
InChIInChI=1S/C13H9ClFN3S/c14-9-6-8(3-4-10(9)15)7-18-12-11(17-13(18)19)2-1-5-16-12/h1-6H,7H2,(H,17,19)
InChIKeyAMZXENSHLBVBOW-UHFFFAOYSA-N
XLogP3.93
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.93
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-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289727) is 3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is Fc1ccc(Cn2c(=S)[nH]c3cccnc32)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is AMZXENSHLBVBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3S/c14-9-6-8(3-4-10(9)15)7-18-12-11(17-13(18)19)2-1-5-16-12/h1-6H,7H2,(H,17,19).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 293.75 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).