3-(2,2-difluoroethyl)-1H-imidazole-2-thione

C5H6F2N2S — CID 115407718

IUPAC3-(2,2-difluoroethyl)-1H-imidazole-2-thione
SMILESFC(F)Cn1cc[nH]c1=S
InChIInChI=1S/C5H6F2N2S/c6-4(7)3-9-2-1-8-5(9)10/h1-2,4H,3H2,(H,8,10)
InChIKeyIWDKDSQODYJOOC-UHFFFAOYSA-N
MW164.18 g/mol
LogP1.81
Rot. Bonds2

About 3-(2,2-difluoroethyl)-1H-imidazole-2-thione

3-(2,2-difluoroethyl)-1H-imidazole-2-thione (PubChem CID 115407718) has the molecular formula C5H6F2N2S and a molecular weight of 164.18 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1H-imidazole-2-thione
PubChem CID115407718
Molecular FormulaC5H6F2N2S
Molecular Weight164.18 g/mol
Exact Mass164.02
IUPAC Name3-(2,2-difluoroethyl)-1H-imidazole-2-thione
SMILESFC(F)Cn1cc[nH]c1=S
InChIInChI=1S/C5H6F2N2S/c6-4(7)3-9-2-1-8-5(9)10/h1-2,4H,3H2,(H,8,10)
InChIKeyIWDKDSQODYJOOC-UHFFFAOYSA-N
XLogP1.81
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2,2-difluoroethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,2-difluoroethyl)-1H-imidazole-2-thione (CID 115407718) is 3-(2,2-difluoroethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,2-difluoroethyl)-1H-imidazole-2-thione is FC(F)Cn1cc[nH]c1=S.
What is the InChIKey of 3-(2,2-difluoroethyl)-1H-imidazole-2-thione?
The InChIKey is IWDKDSQODYJOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N2S/c6-4(7)3-9-2-1-8-5(9)10/h1-2,4H,3H2,(H,8,10).
What are the key properties of 3-(2,2-difluoroethyl)-1H-imidazole-2-thione?
3-(2,2-difluoroethyl)-1H-imidazole-2-thione has a molecular weight of 164.18 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115407718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).