1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole

C21H24N2O2S2 — CID 13320333

IUPAC1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole
SMILESCOc1ccc(CSC(Cn2ccnc2)SCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-24-19-7-3-17(4-8-19)14-26-21(13-23-12-11-22-16-23)27-15-18-5-9-20(25-2)10-6-18/h3-12,16,21H,13-15H2,1-2H3
InChIKeyFLSAEKZPHXGYLM-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.09
Rot. Bonds10

About 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole

1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole (PubChem CID 13320333) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole
PubChem CID13320333
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole
SMILESCOc1ccc(CSC(Cn2ccnc2)SCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-24-19-7-3-17(4-8-19)14-26-21(13-23-12-11-22-16-23)27-15-18-5-9-20(25-2)10-6-18/h3-12,16,21H,13-15H2,1-2H3
InChIKeyFLSAEKZPHXGYLM-UHFFFAOYSA-N
XLogP5.09
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline
CID 13457340
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397
1-[4-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]butyl]imidazole
CID 70552453
1-[2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylsulfanylpropyl]imidazole
CID 21423798
3-imidazol-1-yl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 28993976
1-imidazol-1-yl-4-(4-methoxyphenyl)-2-methylbutan-2-ol
CID 22763056
1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole
CID 13320315
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
2-imidazol-1-yl-1-(3-methoxyphenyl)ethanamine
CID 16641645

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole?
The IUPAC name of 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole (CID 13320333) is 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole.
What is the SMILES notation for 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole?
The canonical SMILES for 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole is COc1ccc(CSC(Cn2ccnc2)SCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole?
The InChIKey is FLSAEKZPHXGYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-24-19-7-3-17(4-8-19)14-26-21(13-23-12-11-22-16-23)27-15-18-5-9-20(25-2)10-6-18/h3-12,16,21H,13-15H2,1-2H3.
What are the key properties of 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole?
1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole has a molecular weight of 400.57 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole is sourced from PubChem (CID 13320333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).