1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

C16H17Cl2NS — CID 114790583

IUPAC1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-11(19-2)15-8-7-14(9-16(15)18)20-10-12-3-5-13(17)6-4-12/h3-9,11,19H,10H2,1-2H3
InChIKeyPELFUEDRUUFYIL-UHFFFAOYSA-N
MW326.29 g/mol
LogP5.57
Rot. Bonds5

About 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (PubChem CID 114790583) has the molecular formula C16H17Cl2NS and a molecular weight of 326.29 g/mol. Its IUPAC name is 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
PubChem CID114790583
Molecular FormulaC16H17Cl2NS
Molecular Weight326.29 g/mol
Exact Mass325.05
IUPAC Name1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-11(19-2)15-8-7-14(9-16(15)18)20-10-12-3-5-13(17)6-4-12/h3-9,11,19H,10H2,1-2H3
InChIKeyPELFUEDRUUFYIL-UHFFFAOYSA-N
XLogP5.57
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 ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine 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

1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103288710
(1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane
CID 142237879
1-[2-chloro-4-(4-ethylphenyl)phenyl]-N-methylethanamine
CID 82782567
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66144009
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
1-chloro-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 11701538
1-[2-(4-chlorophenyl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 43286131
1-[2-chloro-4-(3,5-dichlorophenyl)phenyl]-N-methylethanamine
CID 114879159
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7948805
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]-N-ethylethanamine
CID 107750950
1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine
CID 82781900

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (CID 114790583) is 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is CNC(C)c1ccc(SCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The InChIKey is PELFUEDRUUFYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NS/c1-11(19-2)15-8-7-14(9-16(15)18)20-10-12-3-5-13(17)6-4-12/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine has a molecular weight of 326.29 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 114790583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).