1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole

C21H28Cl2N2S — CID 21415400

IUPAC1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole
SMILESCC(C)C1CCCCC1C(Cn1ccnc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H28Cl2N2S/c1-15(2)18-5-3-4-6-19(18)21(12-25-10-9-24-14-25)26-13-16-7-8-17(22)11-20(16)23/h7-11,14-15,18-19,21H,3-6,12-13H2,1-2H3
InChIKeyLZSRSHIEWBHUMC-UHFFFAOYSA-N
MW411.44 g/mol
LogP6.95
Rot. Bonds7

About 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole

1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole (PubChem CID 21415400) has the molecular formula C21H28Cl2N2S and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole
PubChem CID21415400
Molecular FormulaC21H28Cl2N2S
Molecular Weight411.44 g/mol
Exact Mass410.14
IUPAC Name1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole
SMILESCC(C)C1CCCCC1C(Cn1ccnc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H28Cl2N2S/c1-15(2)18-5-3-4-6-19(18)21(12-25-10-9-24-14-25)26-13-16-7-8-17(22)11-20(16)23/h7-11,14-15,18-19,21H,3-6,12-13H2,1-2H3
InChIKeyLZSRSHIEWBHUMC-UHFFFAOYSA-N
XLogP6.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21415254
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
CID 20572789
1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402393
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
6-chloro-N-(1-imidazol-1-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43791978
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]but-2-enyl]imidazole
CID 54042146
1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
CID 21402168

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole?
The IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole (CID 21415400) is 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole.
What is the SMILES notation for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole?
The canonical SMILES for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole is CC(C)C1CCCCC1C(Cn1ccnc1)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole?
The InChIKey is LZSRSHIEWBHUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2S/c1-15(2)18-5-3-4-6-19(18)21(12-25-10-9-24-14-25)26-13-16-7-8-17(22)11-20(16)23/h7-11,14-15,18-19,21H,3-6,12-13H2,1-2H3.
What are the key properties of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole?
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole has a molecular weight of 411.44 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole is sourced from PubChem (CID 21415400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).