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

C15H20N2S — CID 81339015

IUPAC4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione
SMILESCC(c1ccccc1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C15H20N2S/c1-11(12-8-6-5-7-9-12)17-13(15(2,3)4)10-16-14(17)18/h5-11H,1-4H3,(H,16,18)
InChIKeyLKWSRBKWWCGOMU-UHFFFAOYSA-N
MW260.41 g/mol
LogP4.45
Rot. Bonds2

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

4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione (PubChem CID 81339015) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione
PubChem CID81339015
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione
SMILESCC(c1ccccc1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C15H20N2S/c1-11(12-8-6-5-7-9-12)17-13(15(2,3)4)10-16-14(17)18/h5-11H,1-4H3,(H,16,18)
InChIKeyLKWSRBKWWCGOMU-UHFFFAOYSA-N
XLogP4.45
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 54.45
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-phenylethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione (CID 81339015) is 4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione is CC(c1ccccc1)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione?
The InChIKey is LKWSRBKWWCGOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-11(12-8-6-5-7-9-12)17-13(15(2,3)4)10-16-14(17)18/h5-11H,1-4H3,(H,16,18).
What are the key properties of 4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione has a molecular weight of 260.41 g/mol, XLogP of 4.45, 2 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-phenylethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81339015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).