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

C16H22N2S — CID 104592061

IUPAC4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
SMILESCC(Cn1c(C(C)(C)C)c[nH]c1=S)c1ccccc1
InChIInChI=1S/C16H22N2S/c1-12(13-8-6-5-7-9-13)11-18-14(16(2,3)4)10-17-15(18)19/h5-10,12H,11H2,1-4H3,(H,17,19)
InChIKeyQIZMVDAIIAOOQH-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.65
Rot. Bonds3

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

4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione (PubChem CID 104592061) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
PubChem CID104592061
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
SMILESCC(Cn1c(C(C)(C)C)c[nH]c1=S)c1ccccc1
InChIInChI=1S/C16H22N2S/c1-12(13-8-6-5-7-9-13)11-18-14(16(2,3)4)10-17-15(18)19/h5-10,12H,11H2,1-4H3,(H,17,19)
InChIKeyQIZMVDAIIAOOQH-UHFFFAOYSA-N
XLogP4.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.65
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-phenylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione (CID 104592061) is 4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione is CC(Cn1c(C(C)(C)C)c[nH]c1=S)c1ccccc1.
What is the InChIKey of 4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione?
The InChIKey is QIZMVDAIIAOOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12(13-8-6-5-7-9-13)11-18-14(16(2,3)4)10-17-15(18)19/h5-10,12H,11H2,1-4H3,(H,17,19).
What are the key properties of 4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione has a molecular weight of 274.43 g/mol, XLogP of 4.65, 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-phenylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 104592061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).