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

C13H13F3N2OS — CID 3242006

IUPAC1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2OS/c1-9(19)18-6-5-17-12(18)20-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3
InChIKeyAPXZUVPDTDYCQH-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.16
Rot. Bonds2

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

1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 3242006) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID3242006
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2OS/c1-9(19)18-6-5-17-12(18)20-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3
InChIKeyAPXZUVPDTDYCQH-UHFFFAOYSA-N
XLogP3.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Imidazoline, 1-acetyl-2-((p-fluorobenzyl)thio)-
CID 43541
Monosubstituted aryl-Me ATX inhibitor 9
CID 91899662
Cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3238325
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
cyclopropyl(2-((3-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 4230313
(2-Benzylsulfanyl-4,5-dihydroimidazol-1-yl)-cyclopropylmethanone
CID 4547450
1-[2-[(2,5-Dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 3544830
1-[2-[(3-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4092915
Ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate
CID 4123638
1-[2-[[3-(Trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 4419939
1-[2-[(3-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 5212505

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 3242006) is 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is CC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is APXZUVPDTDYCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-9(19)18-6-5-17-12(18)20-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 302.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 3242006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).