1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole

C26H36N2S — CID 21424039

IUPAC1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole
SMILESCc1cc(C(C)(C)C)ccc1SC(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36N2S/c1-18-9-22(25(2,3)4)5-6-23(18)29-24(16-28-8-7-27-17-28)26-13-19-10-20(14-26)12-21(11-19)15-26/h5-9,17,19-21,24H,10-16H2,1-4H3
InChIKeyQPMYYCVXQWNPKK-UHFFFAOYSA-N
MW408.66 g/mol
LogP6.87
Rot. Bonds5

About 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole

1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole (PubChem CID 21424039) has the molecular formula C26H36N2S and a molecular weight of 408.66 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole
PubChem CID21424039
Molecular FormulaC26H36N2S
Molecular Weight408.66 g/mol
Exact Mass408.26
IUPAC Name1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole
SMILESCc1cc(C(C)(C)C)ccc1SC(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36N2S/c1-18-9-22(25(2,3)4)5-6-23(18)29-24(16-28-8-7-27-17-28)26-13-19-10-20(14-26)12-21(11-19)15-26/h5-9,17,19-21,24H,10-16H2,1-4H3
InChIKeyQPMYYCVXQWNPKK-UHFFFAOYSA-N
XLogP6.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-adamantyl)-2-(3-bromo-4-methylphenyl)sulfanylethyl]imidazole
CID 21424088
1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole
CID 21424033
1-[2-(1-adamantyl)-2-propylsulfanylethyl]imidazole
CID 21424079
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-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole
CID 23311306
1-[2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylsulfanylpropyl]imidazole
CID 21423798
N-[1-(4-tert-butylphenyl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43749787
2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]acetamide
CID 98880632
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]acetamide
CID 97445983
N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole?
The IUPAC name of 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole (CID 21424039) is 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole.
What is the SMILES notation for 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole?
The canonical SMILES for 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole is Cc1cc(C(C)(C)C)ccc1SC(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole?
The InChIKey is QPMYYCVXQWNPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2S/c1-18-9-22(25(2,3)4)5-6-23(18)29-24(16-28-8-7-27-17-28)26-13-19-10-20(14-26)12-21(11-19)15-26/h5-9,17,19-21,24H,10-16H2,1-4H3.
What are the key properties of 1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole?
1-[2-(1-adamantyl)-2-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole has a molecular weight of 408.66 g/mol, XLogP of 6.87, 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-(4-tert-butyl-2-methylphenyl)sulfanylethyl]imidazole is sourced from PubChem (CID 21424039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).