2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline

C18H16N2S2 — CID 142730597

IUPAC2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline
SMILESNc1ccc(Sc2ccc(Sc3ccccc3N)cc2)cc1
InChIInChI=1S/C18H16N2S2/c19-13-5-7-14(8-6-13)21-15-9-11-16(12-10-15)22-18-4-2-1-3-17(18)20/h1-12H,19-20H2
InChIKeyBQFFQEXEWYAUFM-UHFFFAOYSA-N
MW324.47 g/mol
LogP5.15
Rot. Bonds4

About 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline

2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline (PubChem CID 142730597) has the molecular formula C18H16N2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline
PubChem CID142730597
Molecular FormulaC18H16N2S2
Molecular Weight324.47 g/mol
Exact Mass324.08
IUPAC Name2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline
SMILESNc1ccc(Sc2ccc(Sc3ccccc3N)cc2)cc1
InChIInChI=1S/C18H16N2S2/c19-13-5-7-14(8-6-13)21-15-9-11-16(12-10-15)22-18-4-2-1-3-17(18)20/h1-12H,19-20H2
InChIKeyBQFFQEXEWYAUFM-UHFFFAOYSA-N
XLogP5.15
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.47
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline?
The IUPAC name of 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline (CID 142730597) is 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline.
What is the SMILES notation for 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline?
The canonical SMILES for 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline is Nc1ccc(Sc2ccc(Sc3ccccc3N)cc2)cc1.
What is the InChIKey of 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline?
The InChIKey is BQFFQEXEWYAUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S2/c19-13-5-7-14(8-6-13)21-15-9-11-16(12-10-15)22-18-4-2-1-3-17(18)20/h1-12H,19-20H2.
What are the key properties of 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline?
2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline has a molecular weight of 324.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline is sourced from PubChem (CID 142730597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).