4-methylsulfanyl-N,N-diphenylaniline

C19H17NS — CID 20654621

IUPAC4-methylsulfanyl-N,N-diphenylaniline
SMILESCSc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17NS/c1-21-19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15H,1H3
InChIKeyASCFLNCTVHFRMM-UHFFFAOYSA-N
MW291.42 g/mol
LogP5.88
Rot. Bonds4

About 4-methylsulfanyl-N,N-diphenylaniline

4-methylsulfanyl-N,N-diphenylaniline (PubChem CID 20654621) has the molecular formula C19H17NS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-methylsulfanyl-N,N-diphenylaniline.

Molecular Properties

Compound Name4-methylsulfanyl-N,N-diphenylaniline
PubChem CID20654621
Molecular FormulaC19H17NS
Molecular Weight291.42 g/mol
Exact Mass291.11
IUPAC Name4-methylsulfanyl-N,N-diphenylaniline
SMILESCSc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17NS/c1-21-19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15H,1H3
InChIKeyASCFLNCTVHFRMM-UHFFFAOYSA-N
XLogP5.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.42
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N,N-diphenylaniline?
The IUPAC name of 4-methylsulfanyl-N,N-diphenylaniline (CID 20654621) is 4-methylsulfanyl-N,N-diphenylaniline.
What is the SMILES notation for 4-methylsulfanyl-N,N-diphenylaniline?
The canonical SMILES for 4-methylsulfanyl-N,N-diphenylaniline is CSc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-methylsulfanyl-N,N-diphenylaniline?
The InChIKey is ASCFLNCTVHFRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NS/c1-21-19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15H,1H3.
What are the key properties of 4-methylsulfanyl-N,N-diphenylaniline?
4-methylsulfanyl-N,N-diphenylaniline has a molecular weight of 291.42 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N,N-diphenylaniline is sourced from PubChem (CID 20654621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).