1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine

C16H16Cl3NS — CID 43433903

IUPAC1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESCSc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H16Cl3NS/c1-10(11-3-5-12(21-2)6-4-11)20-9-13-14(17)7-8-15(18)16(13)19/h3-8,10,20H,9H2,1-2H3
InChIKeyXMVRNWUIFDQKFR-UHFFFAOYSA-N
MW360.74 g/mol
LogP6.22
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine

1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (PubChem CID 43433903) has the molecular formula C16H16Cl3NS and a molecular weight of 360.74 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
PubChem CID43433903
Molecular FormulaC16H16Cl3NS
Molecular Weight360.74 g/mol
Exact Mass359.01
IUPAC Name1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESCSc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H16Cl3NS/c1-10(11-3-5-12(21-2)6-4-11)20-9-13-14(17)7-8-15(18)16(13)19/h3-8,10,20H,9H2,1-2H3
InChIKeyXMVRNWUIFDQKFR-UHFFFAOYSA-N
XLogP6.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 78943862
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639
(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
(1S)-1-(4-bromophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 81355291
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28517521
2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43096870
1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 43234666
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
N-[2-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43103247
N-[1-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43107996
N-[(2,6-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66241780
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43693190

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (CID 43433903) is 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is CSc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The InChIKey is XMVRNWUIFDQKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NS/c1-10(11-3-5-12(21-2)6-4-11)20-9-13-14(17)7-8-15(18)16(13)19/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine has a molecular weight of 360.74 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 43433903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).