1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole

C22H27BrN2S — CID 21424088

IUPAC1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole
SMILESCc1ccc(SC(Cn2ccnc2)C23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C22H27BrN2S/c1-15-2-3-19(9-20(15)23)26-21(13-25-5-4-24-14-25)22-10-16-6-17(11-22)8-18(7-16)12-22/h2-5,9,14,16-18,21H,6-8,10-13H2,1H3
InChIKeyGDKUXGDTYIDTSZ-UHFFFAOYSA-N
MW431.44 g/mol
LogP6.33
Rot. Bonds5

About 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole

1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole (PubChem CID 21424088) has the molecular formula C22H27BrN2S and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole
PubChem CID21424088
Molecular FormulaC22H27BrN2S
Molecular Weight431.44 g/mol
Exact Mass430.11
IUPAC Name1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole
SMILESCc1ccc(SC(Cn2ccnc2)C23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C22H27BrN2S/c1-15-2-3-19(9-20(15)23)26-21(13-25-5-4-24-14-25)22-10-16-6-17(11-22)8-18(7-16)12-22/h2-5,9,14,16-18,21H,6-8,10-13H2,1H3
InChIKeyGDKUXGDTYIDTSZ-UHFFFAOYSA-N
XLogP6.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole 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

1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole
CID 21424033
1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole
CID 21424039
1-[2-(1-adamantyl)-2-propylsulfanylethyl]imidazole
CID 21424079
1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole
CID 13320315
1-[2-(1-adamantyl)-2-(3-phenylpropoxy)ethyl]imidazole
CID 21424100
1-[2-(1-adamantyl)-2-[(2,3-difluorophenyl)-fluoromethoxy]ethyl]imidazole
CID 21424107
1-(1-adamantyl)-3-imidazol-1-ylpropan-2-ol
CID 155555132
1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
1-[2-(2,6-dichlorophenyl)sulfanylpropyl]imidazole
CID 71193176
1-[3-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523
4-bromo-N-(1-imidazol-1-ylpropan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 103910363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole?
The IUPAC name of 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole (CID 21424088) is 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole.
What is the SMILES notation for 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole?
The canonical SMILES for 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole is Cc1ccc(SC(Cn2ccnc2)C23CC4CC(CC(C4)C2)C3)cc1Br.
What is the InChIKey of 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole?
The InChIKey is GDKUXGDTYIDTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2S/c1-15-2-3-19(9-20(15)23)26-21(13-25-5-4-24-14-25)22-10-16-6-17(11-22)8-18(7-16)12-22/h2-5,9,14,16-18,21H,6-8,10-13H2,1H3.
What are the key properties of 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole?
1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole has a molecular weight of 431.44 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole is sourced from PubChem (CID 21424088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).