3-(4-methylphenyl)-N-methylsulfanylaniline

C14H15NS — CID 142137448

IUPAC3-(4-methylphenyl)-N-methylsulfanylaniline
SMILESCSNc1cccc(-c2ccc(C)cc2)c1
InChIInChI=1S/C14H15NS/c1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15-16-2/h3-10,15H,1-2H3
InChIKeyQRTUQUBKCHECBI-UHFFFAOYSA-N
MW229.35 g/mol
LogP4.35
Rot. Bonds3

About 3-(4-methylphenyl)-N-methylsulfanylaniline

3-(4-methylphenyl)-N-methylsulfanylaniline (PubChem CID 142137448) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-methylsulfanylaniline.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-methylsulfanylaniline
PubChem CID142137448
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name3-(4-methylphenyl)-N-methylsulfanylaniline
SMILESCSNc1cccc(-c2ccc(C)cc2)c1
InChIInChI=1S/C14H15NS/c1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15-16-2/h3-10,15H,1-2H3
InChIKeyQRTUQUBKCHECBI-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-methylsulfanylaniline?
The IUPAC name of 3-(4-methylphenyl)-N-methylsulfanylaniline (CID 142137448) is 3-(4-methylphenyl)-N-methylsulfanylaniline.
What is the SMILES notation for 3-(4-methylphenyl)-N-methylsulfanylaniline?
The canonical SMILES for 3-(4-methylphenyl)-N-methylsulfanylaniline is CSNc1cccc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-(4-methylphenyl)-N-methylsulfanylaniline?
The InChIKey is QRTUQUBKCHECBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15-16-2/h3-10,15H,1-2H3.
What are the key properties of 3-(4-methylphenyl)-N-methylsulfanylaniline?
3-(4-methylphenyl)-N-methylsulfanylaniline has a molecular weight of 229.35 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-methylsulfanylaniline is sourced from PubChem (CID 142137448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).