2-(1H-imidazol-2-ylsulfanyl)aniline

C9H9N3S — CID 13178254

IUPAC2-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1ccccc1Sc1ncc[nH]1
InChIInChI=1S/C9H9N3S/c10-7-3-1-2-4-8(7)13-9-11-5-6-12-9/h1-6H,10H2,(H,11,12)
InChIKeyJTPVTUYFSZKBFJ-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.14
Rot. Bonds2

About 2-(1H-imidazol-2-ylsulfanyl)aniline

2-(1H-imidazol-2-ylsulfanyl)aniline (PubChem CID 13178254) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)aniline
PubChem CID13178254
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1ccccc1Sc1ncc[nH]1
InChIInChI=1S/C9H9N3S/c10-7-3-1-2-4-8(7)13-9-11-5-6-12-9/h1-6H,10H2,(H,11,12)
InChIKeyJTPVTUYFSZKBFJ-UHFFFAOYSA-N
XLogP2.14
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.14
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 2-(1H-imidazol-2-ylsulfanyl)aniline?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)aniline (CID 13178254) is 2-(1H-imidazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)aniline?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)aniline is Nc1ccccc1Sc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)aniline?
The InChIKey is JTPVTUYFSZKBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c10-7-3-1-2-4-8(7)13-9-11-5-6-12-9/h1-6H,10H2,(H,11,12).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)aniline?
2-(1H-imidazol-2-ylsulfanyl)aniline has a molecular weight of 191.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 13178254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).