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

C11H17F3N2S — CID 115521524

IUPAC4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCCC(F)(F)F
InChIInChI=1S/C11H17F3N2S/c1-10(2,3)8-7-15-9(17)16(8)6-4-5-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17)
InChIKeyYKNSNHRCEKEKEX-UHFFFAOYSA-N
MW266.33 g/mol
LogP4.19
Rot. Bonds3

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

4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione (PubChem CID 115521524) has the molecular formula C11H17F3N2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
PubChem CID115521524
Molecular FormulaC11H17F3N2S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC Name4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCCC(F)(F)F
InChIInChI=1S/C11H17F3N2S/c1-10(2,3)8-7-15-9(17)16(8)6-4-5-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17)
InChIKeyYKNSNHRCEKEKEX-UHFFFAOYSA-N
XLogP4.19
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-t-Butyl-1-isopropyl-1H-imidazole-2-thiol
CID 3845354
4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 64863165
4-propan-2-yl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 64864926
4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334628
4-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334629
4-ethyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334741
4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 81337778
4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 81339611
4-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926483
4-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
4-ethyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926489
4-tert-butyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926491

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione (CID 115521524) is 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCCC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The InChIKey is YKNSNHRCEKEKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2S/c1-10(2,3)8-7-15-9(17)16(8)6-4-5-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17).
What are the key properties of 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione has a molecular weight of 266.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115521524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).