3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile

C14H9BrN4S — CID 107791586

IUPAC3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
SMILESCc1ccnc2c1[nH]c(=S)n2-c1ccc(C#N)cc1Br
InChIInChI=1S/C14H9BrN4S/c1-8-4-5-17-13-12(8)18-14(20)19(13)11-3-2-9(7-16)6-10(11)15/h2-6H,1H3,(H,18,20)
InChIKeyBWRQJSFEPDYESV-UHFFFAOYSA-N
MW345.23 g/mol
LogP4.03
Rot. Bonds1

About 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile

3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile (PubChem CID 107791586) has the molecular formula C14H9BrN4S and a molecular weight of 345.23 g/mol. Its IUPAC name is 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
PubChem CID107791586
Molecular FormulaC14H9BrN4S
Molecular Weight345.23 g/mol
Exact Mass343.97
IUPAC Name3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
SMILESCc1ccnc2c1[nH]c(=S)n2-c1ccc(C#N)cc1Br
InChIInChI=1S/C14H9BrN4S/c1-8-4-5-17-13-12(8)18-14(20)19(13)11-3-2-9(7-16)6-10(11)15/h2-6H,1H3,(H,18,20)
InChIKeyBWRQJSFEPDYESV-UHFFFAOYSA-N
XLogP4.03
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile with MolForge

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Related Compounds

5-fluoro-2-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 82015748
3-(2-bromo-5-chlorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81281096
3-(4-chloro-2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288500
3-(5-fluoro-2-methylphenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288708
3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107791580
3-(2-fluoro-5-methylphenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288566
3-(3-bromo-5-methylphenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 107584319
7-methyl-3-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79276288
7-methyl-3-thiophen-3-yl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288006
7-methyl-3-propan-2-yl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288995
3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 63544951
5-bromo-2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 82703901

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile (CID 107791586) is 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile is Cc1ccnc2c1[nH]c(=S)n2-c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The InChIKey is BWRQJSFEPDYESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4S/c1-8-4-5-17-13-12(8)18-14(20)19(13)11-3-2-9(7-16)6-10(11)15/h2-6H,1H3,(H,18,20).
What are the key properties of 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile has a molecular weight of 345.23 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile is sourced from PubChem (CID 107791586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).