N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline

C16H19NOS — CID 828986

IUPACN-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
SMILESCCOc1ccc(CNc2cccc(SC)c2)cc1
InChIInChI=1S/C16H19NOS/c1-3-18-15-9-7-13(8-10-15)12-17-14-5-4-6-16(11-14)19-2/h4-11,17H,3,12H2,1-2H3
InChIKeyRMGRHZARJVWJBI-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.42
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline

N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline (PubChem CID 828986) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
PubChem CID828986
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
SMILESCCOc1ccc(CNc2cccc(SC)c2)cc1
InChIInChI=1S/C16H19NOS/c1-3-18-15-9-7-13(8-10-15)12-17-14-5-4-6-16(11-14)19-2/h4-11,17H,3,12H2,1-2H3
InChIKeyRMGRHZARJVWJBI-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
N-[(4-ethoxyphenyl)methyl]-3-propan-2-ylaniline
CID 28545977
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
CID 43435807
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
1-[2-(4-ethoxyphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 3695787
N-methyl-4-[(3-methylsulfanylanilino)methyl]benzamide
CID 60961432
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline
CID 66399223

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline (CID 828986) is N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline is CCOc1ccc(CNc2cccc(SC)c2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline?
The InChIKey is RMGRHZARJVWJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-3-18-15-9-7-13(8-10-15)12-17-14-5-4-6-16(11-14)19-2/h4-11,17H,3,12H2,1-2H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline?
N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline has a molecular weight of 273.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 828986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).