4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile

C14H9BrN4S — CID 79306689

IUPAC4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=S)[nH]c3cc(Br)cnc32)cc1
InChIInChI=1S/C14H9BrN4S/c15-11-5-12-13(17-7-11)19(14(20)18-12)8-10-3-1-9(6-16)2-4-10/h1-5,7H,8H2,(H,18,20)
InChIKeyIGUAJGOAWAONCL-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.78
Rot. Bonds2

About 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile

4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile (PubChem CID 79306689) has the molecular formula C14H9BrN4S and a molecular weight of 345.23 g/mol. Its IUPAC name is 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
PubChem CID79306689
Molecular FormulaC14H9BrN4S
Molecular Weight345.23 g/mol
Exact Mass343.97
IUPAC Name4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=S)[nH]c3cc(Br)cnc32)cc1
InChIInChI=1S/C14H9BrN4S/c15-11-5-12-13(17-7-11)19(14(20)18-12)8-10-3-1-9(6-16)2-4-10/h1-5,7H,8H2,(H,18,20)
InChIKeyIGUAJGOAWAONCL-UHFFFAOYSA-N
XLogP3.78
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile (CID 79306689) is 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile is N#Cc1ccc(Cn2c(=S)[nH]c3cc(Br)cnc32)cc1.
What is the InChIKey of 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile?
The InChIKey is IGUAJGOAWAONCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4S/c15-11-5-12-13(17-7-11)19(14(20)18-12)8-10-3-1-9(6-16)2-4-10/h1-5,7H,8H2,(H,18,20).
What are the key properties of 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile?
4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile has a molecular weight of 345.23 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 79306689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).