N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline

C16H17Cl2NS — CID 43503298

IUPACN-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline
SMILESCCC(Nc1ccc(SC)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-3-16(14-9-4-11(17)10-15(14)18)19-12-5-7-13(20-2)8-6-12/h4-10,16,19H,3H2,1-2H3
InChIKeyPYWFLOAGXXAOMN-UHFFFAOYSA-N
MW326.29 g/mol
LogP6.28
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline

N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline (PubChem CID 43503298) has the molecular formula C16H17Cl2NS and a molecular weight of 326.29 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline
PubChem CID43503298
Molecular FormulaC16H17Cl2NS
Molecular Weight326.29 g/mol
Exact Mass325.05
IUPAC NameN-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline
SMILESCCC(Nc1ccc(SC)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-3-16(14-9-4-11(17)10-15(14)18)19-12-5-7-13(20-2)8-6-12/h4-10,16,19H,3H2,1-2H3
InChIKeyPYWFLOAGXXAOMN-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.29
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,4-dichlorophenyl)propyl]-3,4-difluoroaniline
CID 43503317
N-[1-(2,4-dichlorophenyl)propyl]-4-propan-2-ylaniline
CID 43503309
N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline
CID 63478229
N-[4-[1-(2,4-dichlorophenyl)propylamino]phenyl]acetamide
CID 112827917
3-chloro-N-[1-(2,4-dichlorophenyl)propyl]-4-methylaniline
CID 43503285
4-[1-(2,4-dichlorophenyl)propylamino]-2-fluorophenol
CID 64794999
4-bromo-3-chloro-N-[1-(2,4-dichlorophenyl)propyl]aniline
CID 107618733
2,6-dichloro-4-[1-(2,4-dichlorophenyl)propylamino]phenol
CID 107679171
5-chloro-N-[1-(2,4-dichlorophenyl)propyl]-2-fluoroaniline
CID 43503454
N-[1-(2,4-dichlorophenyl)propyl]-3-fluoro-4-methoxyaniline
CID 43503453
3-[1-(2,4-dichlorophenyl)propylamino]phenol
CID 43503411
N-[1-(2,4-dichlorophenyl)propyl]-2,3,4-trifluoroaniline
CID 43503301

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline?
The IUPAC name of N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline (CID 43503298) is N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline is CCC(Nc1ccc(SC)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline?
The InChIKey is PYWFLOAGXXAOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NS/c1-3-16(14-9-4-11(17)10-15(14)18)19-12-5-7-13(20-2)8-6-12/h4-10,16,19H,3H2,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline?
N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline has a molecular weight of 326.29 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline is sourced from PubChem (CID 43503298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).