2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile

C12H10BrN3S — CID 82135266

IUPAC2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCc1ccc(-n2ccnc2SCC#N)cc1Br
InChIInChI=1S/C12H10BrN3S/c1-9-2-3-10(8-11(9)13)16-6-5-15-12(16)17-7-4-14/h2-3,5-6,8H,7H2,1H3
InChIKeyXITQXLGLYCDIOD-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.56
Rot. Bonds3

About 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile

2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile (PubChem CID 82135266) has the molecular formula C12H10BrN3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
PubChem CID82135266
Molecular FormulaC12H10BrN3S
Molecular Weight308.20 g/mol
Exact Mass306.98
IUPAC Name2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCc1ccc(-n2ccnc2SCC#N)cc1Br
InChIInChI=1S/C12H10BrN3S/c1-9-2-3-10(8-11(9)13)16-6-5-15-12(16)17-7-4-14/h2-3,5-6,8H,7H2,1H3
InChIKeyXITQXLGLYCDIOD-UHFFFAOYSA-N
XLogP3.56
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82133525
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128403
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128973
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82132376
2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 94701516
1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole
CID 134042123
2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 134010477
2-ethylsulfanyl-1-(3-methylphenyl)imidazole
CID 52557983
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile
CID 82132371
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134010953
2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18139087
N-(1-cyanocyclohexyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30802016

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile (CID 82135266) is 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile is Cc1ccc(-n2ccnc2SCC#N)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The InChIKey is XITQXLGLYCDIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S/c1-9-2-3-10(8-11(9)13)16-6-5-15-12(16)17-7-4-14/h2-3,5-6,8H,7H2,1H3.
What are the key properties of 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile?
2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile has a molecular weight of 308.20 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 82135266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).