N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline

C16H19NO2S — CID 784036

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline
SMILESCOc1ccc(CNc2ccccc2SC)cc1OC
InChIInChI=1S/C16H19NO2S/c1-18-14-9-8-12(10-15(14)19-2)11-17-13-6-4-5-7-16(13)20-3/h4-10,17H,11H2,1-3H3
InChIKeyJIOWXODGGQXTKD-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.04
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline

N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline (PubChem CID 784036) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline
PubChem CID784036
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline
SMILESCOc1ccc(CNc2ccccc2SC)cc1OC
InChIInChI=1S/C16H19NO2S/c1-18-14-9-8-12(10-15(14)19-2)11-17-13-6-4-5-7-16(13)20-3/h4-10,17H,11H2,1-3H3
InChIKeyJIOWXODGGQXTKD-UHFFFAOYSA-N
XLogP4.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline (CID 784036) is N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline is COc1ccc(CNc2ccccc2SC)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline?
The InChIKey is JIOWXODGGQXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-18-14-9-8-12(10-15(14)19-2)11-17-13-6-4-5-7-16(13)20-3/h4-10,17H,11H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline?
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline has a molecular weight of 289.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylaniline is sourced from PubChem (CID 784036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).