3-(4-aminophenyl)-4-methylsulfanylaniline

C13H14N2S — CID 68787818

IUPAC3-(4-aminophenyl)-4-methylsulfanylaniline
SMILESCSc1ccc(N)cc1-c1ccc(N)cc1
InChIInChI=1S/C13H14N2S/c1-16-13-7-6-11(15)8-12(13)9-2-4-10(14)5-3-9/h2-8H,14-15H2,1H3
InChIKeyWBOVMKGYQYZLFN-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.24
Rot. Bonds2

About 3-(4-aminophenyl)-4-methylsulfanylaniline

3-(4-aminophenyl)-4-methylsulfanylaniline (PubChem CID 68787818) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-(4-aminophenyl)-4-methylsulfanylaniline
PubChem CID68787818
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name3-(4-aminophenyl)-4-methylsulfanylaniline
SMILESCSc1ccc(N)cc1-c1ccc(N)cc1
InChIInChI=1S/C13H14N2S/c1-16-13-7-6-11(15)8-12(13)9-2-4-10(14)5-3-9/h2-8H,14-15H2,1H3
InChIKeyWBOVMKGYQYZLFN-UHFFFAOYSA-N
XLogP3.24
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.24
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 3-(4-aminophenyl)-4-methylsulfanylaniline?
The IUPAC name of 3-(4-aminophenyl)-4-methylsulfanylaniline (CID 68787818) is 3-(4-aminophenyl)-4-methylsulfanylaniline.
What is the SMILES notation for 3-(4-aminophenyl)-4-methylsulfanylaniline?
The canonical SMILES for 3-(4-aminophenyl)-4-methylsulfanylaniline is CSc1ccc(N)cc1-c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-4-methylsulfanylaniline?
The InChIKey is WBOVMKGYQYZLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-16-13-7-6-11(15)8-12(13)9-2-4-10(14)5-3-9/h2-8H,14-15H2,1H3.
What are the key properties of 3-(4-aminophenyl)-4-methylsulfanylaniline?
3-(4-aminophenyl)-4-methylsulfanylaniline has a molecular weight of 230.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4-methylsulfanylaniline is sourced from PubChem (CID 68787818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).