N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline

C15H15NO2S — CID 43683316

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H15NO2S/c1-19-14-8-3-2-6-12(14)16-9-11-5-4-7-13-15(11)18-10-17-13/h2-8,16H,9-10H2,1H3
InChIKeyVWCWCBZSTVUCFU-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.75
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline

N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline (PubChem CID 43683316) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline
PubChem CID43683316
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H15NO2S/c1-19-14-8-3-2-6-12(14)16-9-11-5-4-7-13-15(11)18-10-17-13/h2-8,16H,9-10H2,1H3
InChIKeyVWCWCBZSTVUCFU-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
CID 115757681
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 43612771
N-(1,3-benzodioxol-4-ylmethyl)-4-methylpyridin-3-amine
CID 55202653
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
CID 61168746
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
CID 61213022
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline (CID 43683316) is N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline is CSc1ccccc1NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline?
The InChIKey is VWCWCBZSTVUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-19-14-8-3-2-6-12(14)16-9-11-5-4-7-13-15(11)18-10-17-13/h2-8,16H,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline?
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline has a molecular weight of 273.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline is sourced from PubChem (CID 43683316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).