4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione

C11H15F3N2S — CID 106215313

IUPAC4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2S/c1-9(2,3)7-6-15-8(17)16(7)10(4-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,17)
InChIKeyQIXGTFLYMHMXKU-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.89
Rot. Bonds1

About 4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione

4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione (PubChem CID 106215313) has the molecular formula C11H15F3N2S and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
PubChem CID106215313
Molecular FormulaC11H15F3N2S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2S/c1-9(2,3)7-6-15-8(17)16(7)10(4-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,17)
InChIKeyQIXGTFLYMHMXKU-UHFFFAOYSA-N
XLogP3.89
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.89
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-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione (CID 106215313) is 4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1C1(C(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The InChIKey is QIXGTFLYMHMXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2S/c1-9(2,3)7-6-15-8(17)16(7)10(4-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione has a molecular weight of 264.32 g/mol, XLogP of 3.89, 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-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106215313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).