1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one

C15H20N2OS — CID 3544830

IUPAC1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
SMILESCCC(=O)N1CCN=C1SCc1cc(C)ccc1C
InChIInChI=1S/C15H20N2OS/c1-4-14(18)17-8-7-16-15(17)19-10-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyJQUUVBGXAUXDBX-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.14
Rot. Bonds3

About 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one

1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one (PubChem CID 3544830) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
PubChem CID3544830
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
SMILESCCC(=O)N1CCN=C1SCc1cc(C)ccc1C
InChIInChI=1S/C15H20N2OS/c1-4-14(18)17-8-7-16-15(17)19-10-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyJQUUVBGXAUXDBX-UHFFFAOYSA-N
XLogP3.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Imidazoline, 1-acetyl-2-((p-fluorobenzyl)thio)-
CID 43541
Cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3238325
1-(2-((3-(trifluoromethyl)benzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)ethanone
CID 3242006
1-(2-Benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
CID 3609825
1-[2-[(2-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4101503
(2-Benzylsulfanyl-4,5-dihydroimidazol-1-yl)-cyclopropylmethanone
CID 4547450
1-[2-[(3-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4092915
1-[2-[[3-(Trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 4419939
2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 4450757
1-(2-Ethylsulfanyl-4,5-dihydroimidazol-1-yl)-2-(4-phenylphenyl)ethanone
CID 5183504
1-[2-[(3-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 5212505
1-[2-[(3-Methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 5227973

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one?
The IUPAC name of 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one (CID 3544830) is 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one is CCC(=O)N1CCN=C1SCc1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one?
The InChIKey is JQUUVBGXAUXDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-4-14(18)17-8-7-16-15(17)19-10-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one?
1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one has a molecular weight of 276.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one is sourced from PubChem (CID 3544830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).