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

C9H13F3N2S — CID 81339611

IUPAC4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-8(2,3)6-4-13-7(15)14(6)5-9(10,11)12/h4H,5H2,1-3H3,(H,13,15)
InChIKeyOSEOEINPUULEHM-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.41
Rot. Bonds1

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

4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (PubChem CID 81339611) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
PubChem CID81339611
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-8(2,3)6-4-13-7(15)14(6)5-9(10,11)12/h4H,5H2,1-3H3,(H,13,15)
InChIKeyOSEOEINPUULEHM-UHFFFAOYSA-N
XLogP3.41
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.41
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-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (CID 81339611) is 4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The InChIKey is OSEOEINPUULEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-8(2,3)6-4-13-7(15)14(6)5-9(10,11)12/h4H,5H2,1-3H3,(H,13,15).
What are the key properties of 4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione has a molecular weight of 238.28 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81339611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).