4-(2-aminophenyl)-3-methylsulfanylaniline

C13H14N2S — CID 68788038

IUPAC4-(2-aminophenyl)-3-methylsulfanylaniline
SMILESCSc1cc(N)ccc1-c1ccccc1N
InChIInChI=1S/C13H14N2S/c1-16-13-8-9(14)6-7-11(13)10-4-2-3-5-12(10)15/h2-8H,14-15H2,1H3
InChIKeyMMJQORHCIXWPKH-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.24
Rot. Bonds2

About 4-(2-aminophenyl)-3-methylsulfanylaniline

4-(2-aminophenyl)-3-methylsulfanylaniline (PubChem CID 68788038) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-(2-aminophenyl)-3-methylsulfanylaniline.

Molecular Properties

Compound Name4-(2-aminophenyl)-3-methylsulfanylaniline
PubChem CID68788038
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name4-(2-aminophenyl)-3-methylsulfanylaniline
SMILESCSc1cc(N)ccc1-c1ccccc1N
InChIInChI=1S/C13H14N2S/c1-16-13-8-9(14)6-7-11(13)10-4-2-3-5-12(10)15/h2-8H,14-15H2,1H3
InChIKeyMMJQORHCIXWPKH-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'}

Analyze 4-(2-aminophenyl)-3-methylsulfanylaniline 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-(2-aminophenyl)-3-methylsulfanylaniline?
The IUPAC name of 4-(2-aminophenyl)-3-methylsulfanylaniline (CID 68788038) is 4-(2-aminophenyl)-3-methylsulfanylaniline.
What is the SMILES notation for 4-(2-aminophenyl)-3-methylsulfanylaniline?
The canonical SMILES for 4-(2-aminophenyl)-3-methylsulfanylaniline is CSc1cc(N)ccc1-c1ccccc1N.
What is the InChIKey of 4-(2-aminophenyl)-3-methylsulfanylaniline?
The InChIKey is MMJQORHCIXWPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-16-13-8-9(14)6-7-11(13)10-4-2-3-5-12(10)15/h2-8H,14-15H2,1H3.
What are the key properties of 4-(2-aminophenyl)-3-methylsulfanylaniline?
4-(2-aminophenyl)-3-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 4-(2-aminophenyl)-3-methylsulfanylaniline is sourced from PubChem (CID 68788038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).