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

C14H24N2S — CID 81334583

IUPAC4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC1CCCCC1
InChIInChI=1S/C14H24N2S/c1-14(2,3)12-9-15-13(17)16(12)10-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,15,17)
InChIKeySKGWRAXOMNPNLZ-UHFFFAOYSA-N
MW252.43 g/mol
LogP4.42
Rot. Bonds2

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

4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione (PubChem CID 81334583) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione
PubChem CID81334583
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC1CCCCC1
InChIInChI=1S/C14H24N2S/c1-14(2,3)12-9-15-13(17)16(12)10-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,15,17)
InChIKeySKGWRAXOMNPNLZ-UHFFFAOYSA-N
XLogP4.42
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 54.42
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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione (CID 81334583) is 4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CC1CCCCC1.
What is the InChIKey of 4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione?
The InChIKey is SKGWRAXOMNPNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-14(2,3)12-9-15-13(17)16(12)10-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,15,17).
What are the key properties of 4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione has a molecular weight of 252.43 g/mol, XLogP of 4.42, 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-(cyclohexylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).