4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline

C14H16N2S2 — CID 21327477

IUPAC4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
SMILESCSc1cc(-c2ccc(N)c(SC)c2)ccc1N
InChIInChI=1S/C14H16N2S2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3
InChIKeyABMRUNLZEWOZKK-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.96
Rot. Bonds3

About 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline

4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline (PubChem CID 21327477) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
PubChem CID21327477
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
SMILESCSc1cc(-c2ccc(N)c(SC)c2)ccc1N
InChIInChI=1S/C14H16N2S2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3
InChIKeyABMRUNLZEWOZKK-UHFFFAOYSA-N
XLogP3.96
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.96
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 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline?
The IUPAC name of 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline (CID 21327477) is 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline.
What is the SMILES notation for 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline?
The canonical SMILES for 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline is CSc1cc(-c2ccc(N)c(SC)c2)ccc1N.
What is the InChIKey of 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline?
The InChIKey is ABMRUNLZEWOZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3.
What are the key properties of 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline?
4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline has a molecular weight of 276.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline is sourced from PubChem (CID 21327477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).