2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole

C19H16N2S — CID 72704442

IUPAC2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole
SMILESCc1cccc(CSc2nc3cc4ccccc4cc3[nH]2)c1
InChIInChI=1S/C19H16N2S/c1-13-5-4-6-14(9-13)12-22-19-20-17-10-15-7-2-3-8-16(15)11-18(17)21-19/h2-11H,12H2,1H3,(H,20,21)
InChIKeyWZWZFJAURNEWRM-UHFFFAOYSA-N
MW304.42 g/mol
LogP5.32
Rot. Bonds3

About 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole

2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole (PubChem CID 72704442) has the molecular formula C19H16N2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole
PubChem CID72704442
Molecular FormulaC19H16N2S
Molecular Weight304.42 g/mol
Exact Mass304.10
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole
SMILESCc1cccc(CSc2nc3cc4ccccc4cc3[nH]2)c1
InChIInChI=1S/C19H16N2S/c1-13-5-4-6-14(9-13)12-22-19-20-17-10-15-7-2-3-8-16(15)11-18(17)21-19/h2-11H,12H2,1H3,(H,20,21)
InChIKeyWZWZFJAURNEWRM-UHFFFAOYSA-N
XLogP5.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole (CID 72704442) is 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole is Cc1cccc(CSc2nc3cc4ccccc4cc3[nH]2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole?
The InChIKey is WZWZFJAURNEWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S/c1-13-5-4-6-14(9-13)12-22-19-20-17-10-15-7-2-3-8-16(15)11-18(17)21-19/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole?
2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole has a molecular weight of 304.42 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole is sourced from PubChem (CID 72704442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).