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

C5H5F3N2S — CID 43148470

IUPAC3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESFC(F)(F)Cn1cc[nH]c1=S
InChIInChI=1S/C5H5F3N2S/c6-5(7,8)3-10-2-1-9-4(10)11/h1-2H,3H2,(H,9,11)
InChIKeyOCNLDCQVKHFJNL-UHFFFAOYSA-N
MW182.17 g/mol
LogP2.11
Rot. Bonds1

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

3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (PubChem CID 43148470) has the molecular formula C5H5F3N2S and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
PubChem CID43148470
Molecular FormulaC5H5F3N2S
Molecular Weight182.17 g/mol
Exact Mass182.01
IUPAC Name3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESFC(F)(F)Cn1cc[nH]c1=S
InChIInChI=1S/C5H5F3N2S/c6-5(7,8)3-10-2-1-9-4(10)11/h1-2H,3H2,(H,9,11)
InChIKeyOCNLDCQVKHFJNL-UHFFFAOYSA-N
XLogP2.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 52.11
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-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (CID 43148470) is 3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is FC(F)(F)Cn1cc[nH]c1=S.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The InChIKey is OCNLDCQVKHFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2S/c6-5(7,8)3-10-2-1-9-4(10)11/h1-2H,3H2,(H,9,11).
What are the key properties of 3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione has a molecular weight of 182.17 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 43148470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).