4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione

C11H18F2N2OS — CID 114126849

IUPAC4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCOCC(F)F
InChIInChI=1S/C11H18F2N2OS/c1-11(2,3)8-6-14-10(17)15(8)4-5-16-7-9(12)13/h6,9H,4-5,7H2,1-3H3,(H,14,17)
InChIKeyIDIHEZWQNHVAGE-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.12
Rot. Bonds5

About 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 114126849) has the molecular formula C11H18F2N2OS and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione
PubChem CID114126849
Molecular FormulaC11H18F2N2OS
Molecular Weight264.34 g/mol
Exact Mass264.11
IUPAC Name4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCOCC(F)F
InChIInChI=1S/C11H18F2N2OS/c1-11(2,3)8-6-14-10(17)15(8)4-5-16-7-9(12)13/h6,9H,4-5,7H2,1-3H3,(H,14,17)
InChIKeyIDIHEZWQNHVAGE-UHFFFAOYSA-N
XLogP3.12
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-difluoroethoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione (CID 114126849) is 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCOCC(F)F.
What is the InChIKey of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is IDIHEZWQNHVAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2OS/c1-11(2,3)8-6-14-10(17)15(8)4-5-16-7-9(12)13/h6,9H,4-5,7H2,1-3H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 264.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 114126849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).