N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline

C15H17NOS — CID 6456364

IUPACN-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline
SMILESCOc1ccc(CNc2ccc(SC)cc2)cc1
InChIInChI=1S/C15H17NOS/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3
InChIKeyQBUUTZNLGBGIPF-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.03
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline

N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline (PubChem CID 6456364) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline
PubChem CID6456364
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline
SMILESCOc1ccc(CNc2ccc(SC)cc2)cc1
InChIInChI=1S/C15H17NOS/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3
InChIKeyQBUUTZNLGBGIPF-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline (CID 6456364) is N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline is COc1ccc(CNc2ccc(SC)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline?
The InChIKey is QBUUTZNLGBGIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline?
N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline has a molecular weight of 259.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 6456364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).