1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole

C16H16N2S — CID 47094789

IUPAC1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
SMILESCc1ccc(CSc2nc3ccccc3n2C)cc1
InChIInChI=1S/C16H16N2S/c1-12-7-9-13(10-8-12)11-19-16-17-14-5-3-4-6-15(14)18(16)2/h3-10H,11H2,1-2H3
InChIKeyREWXONUERJWXJZ-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.17
Rot. Bonds3

About 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole

1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole (PubChem CID 47094789) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
PubChem CID47094789
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
SMILESCc1ccc(CSc2nc3ccccc3n2C)cc1
InChIInChI=1S/C16H16N2S/c1-12-7-9-13(10-8-12)11-19-16-17-14-5-3-4-6-15(14)18(16)2/h3-10H,11H2,1-2H3
InChIKeyREWXONUERJWXJZ-UHFFFAOYSA-N
XLogP4.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole (CID 47094789) is 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole is Cc1ccc(CSc2nc3ccccc3n2C)cc1.
What is the InChIKey of 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole?
The InChIKey is REWXONUERJWXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-12-7-9-13(10-8-12)11-19-16-17-14-5-3-4-6-15(14)18(16)2/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole?
1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole has a molecular weight of 268.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 47094789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).