4-[(4-aminophenyl)disulfanyl]aniline

C12H12N2S2 — CID 12875

IUPAC4-[(4-aminophenyl)disulfanyl]aniline
SMILESNc1ccc(SSc2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChIKeyMERLDGDYUMSLAY-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.65
Rot. Bonds3

About 4-[(4-aminophenyl)disulfanyl]aniline

4-[(4-aminophenyl)disulfanyl]aniline (PubChem CID 12875) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 4-[(4-aminophenyl)disulfanyl]aniline.

Molecular Properties

Compound Name4-[(4-aminophenyl)disulfanyl]aniline
PubChem CID12875
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name4-[(4-aminophenyl)disulfanyl]aniline
SMILESNc1ccc(SSc2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChIKeyMERLDGDYUMSLAY-UHFFFAOYSA-N
XLogP3.65
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-aminophenyl)disulfanyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)disulfanyl]aniline?
The IUPAC name of 4-[(4-aminophenyl)disulfanyl]aniline (CID 12875) is 4-[(4-aminophenyl)disulfanyl]aniline.
What is the SMILES notation for 4-[(4-aminophenyl)disulfanyl]aniline?
The canonical SMILES for 4-[(4-aminophenyl)disulfanyl]aniline is Nc1ccc(SSc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)disulfanyl]aniline?
The InChIKey is MERLDGDYUMSLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2.
What are the key properties of 4-[(4-aminophenyl)disulfanyl]aniline?
4-[(4-aminophenyl)disulfanyl]aniline has a molecular weight of 248.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)disulfanyl]aniline is sourced from PubChem (CID 12875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).