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

C13H7BrN4S — CID 82703901

IUPAC5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1-n1c(=S)[nH]c2cccnc21
InChIInChI=1S/C13H7BrN4S/c14-9-3-4-11(8(6-9)7-15)18-12-10(17-13(18)19)2-1-5-16-12/h1-6H,(H,17,19)
InChIKeyIQHULEWFPMHMTO-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.72
Rot. Bonds1

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

5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile (PubChem CID 82703901) has the molecular formula C13H7BrN4S and a molecular weight of 331.20 g/mol. Its IUPAC name is 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
PubChem CID82703901
Molecular FormulaC13H7BrN4S
Molecular Weight331.20 g/mol
Exact Mass329.96
IUPAC Name5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1-n1c(=S)[nH]c2cccnc21
InChIInChI=1S/C13H7BrN4S/c14-9-3-4-11(8(6-9)7-15)18-12-10(17-13(18)19)2-1-5-16-12/h1-6H,(H,17,19)
InChIKeyIQHULEWFPMHMTO-UHFFFAOYSA-N
XLogP3.72
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.72
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 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile (CID 82703901) is 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile is N#Cc1cc(Br)ccc1-n1c(=S)[nH]c2cccnc21.
What is the InChIKey of 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The InChIKey is IQHULEWFPMHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN4S/c14-9-3-4-11(8(6-9)7-15)18-12-10(17-13(18)19)2-1-5-16-12/h1-6H,(H,17,19).
What are the key properties of 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile has a molecular weight of 331.20 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile is sourced from PubChem (CID 82703901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).