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

C12H22N2S — CID 81336000

IUPAC4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione
SMILESCC(C)(C)Cn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-11(2,3)8-14-9(12(4,5)6)7-13-10(14)15/h7H,8H2,1-6H3,(H,13,15)
InChIKeyWDLUHTIPHAWECQ-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.89
Rot. Bonds1

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

4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione (PubChem CID 81336000) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione
PubChem CID81336000
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione
SMILESCC(C)(C)Cn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-11(2,3)8-14-9(12(4,5)6)7-13-10(14)15/h7H,8H2,1-6H3,(H,13,15)
InChIKeyWDLUHTIPHAWECQ-UHFFFAOYSA-N
XLogP3.89
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione (CID 81336000) is 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione is CC(C)(C)Cn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione?
The InChIKey is WDLUHTIPHAWECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11(2,3)8-14-9(12(4,5)6)7-13-10(14)15/h7H,8H2,1-6H3,(H,13,15).
What are the key properties of 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81336000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).