3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline

C24H24N4OS2 — CID 159929655

IUPAC3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline
SMILESNc1cccc(Sc2cccc(N)c2)c1.Nc1ccccc1S(=O)c1ccccc1N
InChIInChI=1S/C12H12N2OS.C12H12N2S/c13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)14;13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1-8H,13-14H2;1-8H,13-14H2
InChIKeyNZLYAUILUKWDDW-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.02
Rot. Bonds4

About 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline

3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline (PubChem CID 159929655) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline
PubChem CID159929655
Molecular FormulaC24H24N4OS2
Molecular Weight448.62 g/mol
Exact Mass448.14
IUPAC Name3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline
SMILESNc1cccc(Sc2cccc(N)c2)c1.Nc1ccccc1S(=O)c1ccccc1N
InChIInChI=1S/C12H12N2OS.C12H12N2S/c13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)14;13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1-8H,13-14H2;1-8H,13-14H2
InChIKeyNZLYAUILUKWDDW-UHFFFAOYSA-N
XLogP5.02
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline?
The IUPAC name of 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline (CID 159929655) is 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline.
What is the SMILES notation for 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline?
The canonical SMILES for 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline is Nc1cccc(Sc2cccc(N)c2)c1.Nc1ccccc1S(=O)c1ccccc1N.
What is the InChIKey of 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline?
The InChIKey is NZLYAUILUKWDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.C12H12N2S/c13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)14;13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1-8H,13-14H2;1-8H,13-14H2.
What are the key properties of 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline?
3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline has a molecular weight of 448.62 g/mol, XLogP of 5.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline is sourced from PubChem (CID 159929655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).