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

C14H9ClN4S — CID 79301387

IUPAC4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
SMILESCc1cnc2c(c1)[nH]c(=S)n2-c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H9ClN4S/c1-8-4-11-13(17-7-8)19(14(20)18-11)12-5-10(15)3-2-9(12)6-16/h2-5,7H,1H3,(H,18,20)
InChIKeyDJIIGTRBQKJGOA-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.92
Rot. Bonds1

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

4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile (PubChem CID 79301387) has the molecular formula C14H9ClN4S and a molecular weight of 300.77 g/mol. Its IUPAC name is 4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
PubChem CID79301387
Molecular FormulaC14H9ClN4S
Molecular Weight300.77 g/mol
Exact Mass300.02
IUPAC Name4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
SMILESCc1cnc2c(c1)[nH]c(=S)n2-c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H9ClN4S/c1-8-4-11-13(17-7-8)19(14(20)18-11)12-5-10(15)3-2-9(12)6-16/h2-5,7H,1H3,(H,18,20)
InChIKeyDJIIGTRBQKJGOA-UHFFFAOYSA-N
XLogP3.92
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.92
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-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile (CID 79301387) is 4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile is Cc1cnc2c(c1)[nH]c(=S)n2-c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The InChIKey is DJIIGTRBQKJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4S/c1-8-4-11-13(17-7-8)19(14(20)18-11)12-5-10(15)3-2-9(12)6-16/h2-5,7H,1H3,(H,18,20).
What are the key properties of 4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile has a molecular weight of 300.77 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile is sourced from PubChem (CID 79301387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).