3-(2-aminophenyl)-1H-benzimidazole-2-thione

C13H11N3S — CID 83417857

IUPAC3-(2-aminophenyl)-1H-benzimidazole-2-thione
SMILESNc1ccccc1-n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C13H11N3S/c14-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13(16)17/h1-8H,14H2,(H,15,17)
InChIKeyYJXOLLFISHJRFY-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.27
Rot. Bonds1

About 3-(2-aminophenyl)-1H-benzimidazole-2-thione

3-(2-aminophenyl)-1H-benzimidazole-2-thione (PubChem CID 83417857) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-aminophenyl)-1H-benzimidazole-2-thione
PubChem CID83417857
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name3-(2-aminophenyl)-1H-benzimidazole-2-thione
SMILESNc1ccccc1-n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C13H11N3S/c14-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13(16)17/h1-8H,14H2,(H,15,17)
InChIKeyYJXOLLFISHJRFY-UHFFFAOYSA-N
XLogP3.27
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-aminophenyl)-1H-benzimidazole-2-thione (CID 83417857) is 3-(2-aminophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-aminophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-aminophenyl)-1H-benzimidazole-2-thione is Nc1ccccc1-n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(2-aminophenyl)-1H-benzimidazole-2-thione?
The InChIKey is YJXOLLFISHJRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13(16)17/h1-8H,14H2,(H,15,17).
What are the key properties of 3-(2-aminophenyl)-1H-benzimidazole-2-thione?
3-(2-aminophenyl)-1H-benzimidazole-2-thione has a molecular weight of 241.32 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 83417857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).