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

C7H9F3N2S — CID 81337778

IUPAC4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C7H9F3N2S/c1-2-5-3-11-6(13)12(5)4-7(8,9)10/h3H,2,4H2,1H3,(H,11,13)
InChIKeyPQYHULFDOUPRJA-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.67
Rot. Bonds2

About 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione

4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (PubChem CID 81337778) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
PubChem CID81337778
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C7H9F3N2S/c1-2-5-3-11-6(13)12(5)4-7(8,9)10/h3H,2,4H2,1H3,(H,11,13)
InChIKeyPQYHULFDOUPRJA-UHFFFAOYSA-N
XLogP2.67
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.67
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 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (CID 81337778) is 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CC(F)(F)F.
What is the InChIKey of 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The InChIKey is PQYHULFDOUPRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-2-5-3-11-6(13)12(5)4-7(8,9)10/h3H,2,4H2,1H3,(H,11,13).
What are the key properties of 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione has a molecular weight of 210.22 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81337778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).