4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione

C12H10F4N2S — CID 11608980

IUPAC4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione
SMILESCC(c1c[nH]c(=S)[nH]1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H10F4N2S/c1-6(9-5-17-11(19)18-9)7-3-2-4-8(10(7)13)12(14,15)16/h2-6H,1H3,(H2,17,18,19)
InChIKeyRMSIIZIMVYUOOJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.38
Rot. Bonds2

About 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione

4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione (PubChem CID 11608980) has the molecular formula C12H10F4N2S and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione
PubChem CID11608980
Molecular FormulaC12H10F4N2S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione
SMILESCC(c1c[nH]c(=S)[nH]1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H10F4N2S/c1-6(9-5-17-11(19)18-9)7-3-2-4-8(10(7)13)12(14,15)16/h2-6H,1H3,(H2,17,18,19)
InChIKeyRMSIIZIMVYUOOJ-UHFFFAOYSA-N
XLogP4.38
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione (CID 11608980) is 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione is CC(c1c[nH]c(=S)[nH]1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is RMSIIZIMVYUOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2S/c1-6(9-5-17-11(19)18-9)7-3-2-4-8(10(7)13)12(14,15)16/h2-6H,1H3,(H2,17,18,19).
What are the key properties of 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione?
4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 290.29 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 11608980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).