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

C17H24N2S — CID 81334719

IUPAC4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione
SMILESCC(CCc1ccccc1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C17H24N2S/c1-13(10-11-14-8-6-5-7-9-14)19-15(17(2,3)4)12-18-16(19)20/h5-9,12-13H,10-11H2,1-4H3,(H,18,20)
InChIKeyOREBTOLPIIIRRB-UHFFFAOYSA-N
MW288.46 g/mol
LogP5.04
Rot. Bonds4

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

4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione (PubChem CID 81334719) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione
PubChem CID81334719
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione
SMILESCC(CCc1ccccc1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C17H24N2S/c1-13(10-11-14-8-6-5-7-9-14)19-15(17(2,3)4)12-18-16(19)20/h5-9,12-13H,10-11H2,1-4H3,(H,18,20)
InChIKeyOREBTOLPIIIRRB-UHFFFAOYSA-N
XLogP5.04
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.04
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-(4-phenylbutan-2-yl)-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

Related Compounds

4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
CID 104592061
6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
CID 706179
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
(3-tert-butyl-4,4-dimethylpentyl)benzene
CID 54223968
(3-methoxy-4,4-dimethylhex-5-enyl)benzene
CID 13449105
(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042255
(2R)-4-phenylbutane-2-thiol
CID 28974861
(2S)-4-phenylbutan-2-amine
CID 6994564
ethene;3-methylbutylbenzene
CID 145421013
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
1-tert-butyl-2-(2-phenylethyl)aziridine
CID 155929239

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione (CID 81334719) is 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione is CC(CCc1ccccc1)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione?
The InChIKey is OREBTOLPIIIRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-13(10-11-14-8-6-5-7-9-14)19-15(17(2,3)4)12-18-16(19)20/h5-9,12-13H,10-11H2,1-4H3,(H,18,20).
What are the key properties of 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione?
4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione has a molecular weight of 288.46 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(4-phenylbutan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).