2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile

C11H9N3S — CID 107780074

IUPAC2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Sc2ncc[nH]2)c1
InChIInChI=1S/C11H9N3S/c1-8-2-3-9(7-12)10(6-8)15-11-13-4-5-14-11/h2-6H,1H3,(H,13,14)
InChIKeyZLJCGKLXOHUOSI-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.74
Rot. Bonds2

About 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile

2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile (PubChem CID 107780074) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile
PubChem CID107780074
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Sc2ncc[nH]2)c1
InChIInChI=1S/C11H9N3S/c1-8-2-3-9(7-12)10(6-8)15-11-13-4-5-14-11/h2-6H,1H3,(H,13,14)
InChIKeyZLJCGKLXOHUOSI-UHFFFAOYSA-N
XLogP2.74
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62302645
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
2-(2-methylphenyl)sulfanyl-1H-imidazole
CID 67575257
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 62301626
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
CID 81303890
2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
CID 107770612
1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]ethanol
CID 107783375
4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
CID 63538754
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylpropan-1-amine
CID 107780626
5-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107930929

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile (CID 107780074) is 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(Sc2ncc[nH]2)c1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile?
The InChIKey is ZLJCGKLXOHUOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-8-2-3-9(7-12)10(6-8)15-11-13-4-5-14-11/h2-6H,1H3,(H,13,14).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile?
2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile is sourced from PubChem (CID 107780074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).