4-(1H-benzimidazol-2-ylsulfanyl)aniline

C13H11N3S — CID 2398100

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C13H11N3S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
InChIKeyGHVGNUODYYVYNN-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.30
Rot. Bonds2

About 4-(1H-benzimidazol-2-ylsulfanyl)aniline

4-(1H-benzimidazol-2-ylsulfanyl)aniline (PubChem CID 2398100) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)aniline
PubChem CID2398100
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C13H11N3S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
InChIKeyGHVGNUODYYVYNN-UHFFFAOYSA-N
XLogP3.30
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)aniline?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)aniline (CID 2398100) is 4-(1H-benzimidazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)aniline?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)aniline is Nc1ccc(Sc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)aniline?
The InChIKey is GHVGNUODYYVYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)aniline?
4-(1H-benzimidazol-2-ylsulfanyl)aniline has a molecular weight of 241.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 2398100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).