4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione

C15H18F2N2S — CID 81336148

IUPAC4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCc1cc(F)cc(F)c1
InChIInChI=1S/C15H18F2N2S/c1-15(2,3)13-9-18-14(20)19(13)5-4-10-6-11(16)8-12(17)7-10/h6-9H,4-5H2,1-3H3,(H,18,20)
InChIKeyPCQZKCICIWNMKL-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.36
Rot. Bonds3

About 4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione (PubChem CID 81336148) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione
PubChem CID81336148
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCc1cc(F)cc(F)c1
InChIInChI=1S/C15H18F2N2S/c1-15(2,3)13-9-18-14(20)19(13)5-4-10-6-11(16)8-12(17)7-10/h6-9H,4-5H2,1-3H3,(H,18,20)
InChIKeyPCQZKCICIWNMKL-UHFFFAOYSA-N
XLogP4.36
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.36
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-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione (CID 81336148) is 4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCc1cc(F)cc(F)c1.
What is the InChIKey of 4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione?
The InChIKey is PCQZKCICIWNMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c1-15(2,3)13-9-18-14(20)19(13)5-4-10-6-11(16)8-12(17)7-10/h6-9H,4-5H2,1-3H3,(H,18,20).
What are the key properties of 4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione has a molecular weight of 296.39 g/mol, XLogP of 4.36, 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-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81336148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).