2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline

C20H21N3S — CID 91109780

IUPAC2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline
SMILESCSc1ccc(N)cc1-c1c(-c2cccc(N)c2)ccc(C)c1N
InChIInChI=1S/C20H21N3S/c1-12-6-8-16(13-4-3-5-14(21)10-13)19(20(12)23)17-11-15(22)7-9-18(17)24-2/h3-11H,21-23H2,1-2H3
InChIKeyQUEUTKMNWBSQKK-UHFFFAOYSA-N
MW335.48 g/mol
LogP4.80
Rot. Bonds3

About 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline

2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline (PubChem CID 91109780) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline.

Molecular Properties

Compound Name2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline
PubChem CID91109780
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline
SMILESCSc1ccc(N)cc1-c1c(-c2cccc(N)c2)ccc(C)c1N
InChIInChI=1S/C20H21N3S/c1-12-6-8-16(13-4-3-5-14(21)10-13)19(20(12)23)17-11-15(22)7-9-18(17)24-2/h3-11H,21-23H2,1-2H3
InChIKeyQUEUTKMNWBSQKK-UHFFFAOYSA-N
XLogP4.80
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.80
H-Bond Donors ≤ 53
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-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline?
The IUPAC name of 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline (CID 91109780) is 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline.
What is the SMILES notation for 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline?
The canonical SMILES for 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline is CSc1ccc(N)cc1-c1c(-c2cccc(N)c2)ccc(C)c1N.
What is the InChIKey of 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline?
The InChIKey is QUEUTKMNWBSQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c1-12-6-8-16(13-4-3-5-14(21)10-13)19(20(12)23)17-11-15(22)7-9-18(17)24-2/h3-11H,21-23H2,1-2H3.
What are the key properties of 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline?
2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline has a molecular weight of 335.48 g/mol, XLogP of 4.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylsulfanylphenyl)-3-(3-aminophenyl)-6-methylaniline is sourced from PubChem (CID 91109780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).