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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62875100
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157250404
6-methyl-2-(2-naphthalen-2-yloxyethylsulfanyl)-1H-benzimidazole
CID 18879551
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 3343828
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442

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).