1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

C13H16N2OS — CID 5227973

IUPAC1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1CCN=C1SCc1cccc(C)c1
InChIInChI=1S/C13H16N2OS/c1-10-4-3-5-12(8-10)9-17-13-14-6-7-15(13)11(2)16/h3-5,8H,6-7,9H2,1-2H3
InChIKeyCSBFBUJVGKVXGL-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.45
Rot. Bonds2

About 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 5227973) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID5227973
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1CCN=C1SCc1cccc(C)c1
InChIInChI=1S/C13H16N2OS/c1-10-4-3-5-12(8-10)9-17-13-14-6-7-15(13)11(2)16/h3-5,8H,6-7,9H2,1-2H3
InChIKeyCSBFBUJVGKVXGL-UHFFFAOYSA-N
XLogP2.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 5227973) is 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is CC(=O)N1CCN=C1SCc1cccc(C)c1.
What is the InChIKey of 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is CSBFBUJVGKVXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10-4-3-5-12(8-10)9-17-13-14-6-7-15(13)11(2)16/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 248.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 5227973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).