4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione

C12H19F3N2S — CID 115521529

IUPAC4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C12H19F3N2S/c1-11(2,3)9-8-16-10(18)17(9)7-5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18)
InChIKeyDKZXOGBTQQDJDS-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.58
Rot. Bonds4

About 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione

4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (PubChem CID 115521529) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
PubChem CID115521529
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC Name4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C12H19F3N2S/c1-11(2,3)9-8-16-10(18)17(9)7-5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18)
InChIKeyDKZXOGBTQQDJDS-UHFFFAOYSA-N
XLogP4.58
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (CID 115521529) is 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCCCC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The InChIKey is DKZXOGBTQQDJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-11(2,3)9-8-16-10(18)17(9)7-5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18).
What are the key properties of 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione has a molecular weight of 280.36 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115521529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).