4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole

C18H16Cl2N2S — CID 7250899

IUPAC4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole
SMILESCc1[nH]c(SCc2c(Cl)cccc2Cl)nc1Cc1ccccc1
InChIInChI=1S/C18H16Cl2N2S/c1-12-17(10-13-6-3-2-4-7-13)22-18(21-12)23-11-14-15(19)8-5-9-16(14)20/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyPMQGYIVGCLSCDI-UHFFFAOYSA-N
MW363.31 g/mol
LogP5.91
Rot. Bonds5

About 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole

4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole (PubChem CID 7250899) has the molecular formula C18H16Cl2N2S and a molecular weight of 363.31 g/mol. Its IUPAC name is 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole.

Molecular Properties

Compound Name4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole
PubChem CID7250899
Molecular FormulaC18H16Cl2N2S
Molecular Weight363.31 g/mol
Exact Mass362.04
IUPAC Name4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole
SMILESCc1[nH]c(SCc2c(Cl)cccc2Cl)nc1Cc1ccccc1
InChIInChI=1S/C18H16Cl2N2S/c1-12-17(10-13-6-3-2-4-7-13)22-18(21-12)23-11-14-15(19)8-5-9-16(14)20/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyPMQGYIVGCLSCDI-UHFFFAOYSA-N
XLogP5.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.31
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole?
The IUPAC name of 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole (CID 7250899) is 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole.
What is the SMILES notation for 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole?
The canonical SMILES for 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole is Cc1[nH]c(SCc2c(Cl)cccc2Cl)nc1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole?
The InChIKey is PMQGYIVGCLSCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2S/c1-12-17(10-13-6-3-2-4-7-13)22-18(21-12)23-11-14-15(19)8-5-9-16(14)20/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole?
4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole has a molecular weight of 363.31 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole is sourced from PubChem (CID 7250899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).