6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole

C16H16N2OS — CID 702869

IUPAC6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C16H16N2OS/c1-11-3-5-12(6-4-11)10-20-16-17-14-8-7-13(19-2)9-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyHRUYBRGMRSNLNW-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.17
Rot. Bonds4

About 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole

6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 702869) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole
PubChem CID702869
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C16H16N2OS/c1-11-3-5-12(6-4-11)10-20-16-17-14-8-7-13(19-2)9-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyHRUYBRGMRSNLNW-UHFFFAOYSA-N
XLogP4.17
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole (CID 702869) is 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCc3ccc(C)cc3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is HRUYBRGMRSNLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11-3-5-12(6-4-11)10-20-16-17-14-8-7-13(19-2)9-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 284.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 702869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).