1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine

C18H22ClNS — CID 107560395

IUPAC1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
SMILESCCNC(CSc1cccc(C)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-4-20-18(15-9-8-14(3)17(19)11-15)12-21-16-7-5-6-13(2)10-16/h5-11,18,20H,4,12H2,1-3H3
InChIKeyRJUCCJRNPZIDNS-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.40
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine

1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine (PubChem CID 107560395) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
PubChem CID107560395
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
SMILESCCNC(CSc1cccc(C)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-4-20-18(15-9-8-14(3)17(19)11-15)12-21-16-7-5-6-13(2)10-16/h5-11,18,20H,4,12H2,1-3H3
InChIKeyRJUCCJRNPZIDNS-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
CID 64627095
1-(3-chloro-4-methylphenyl)-2-(2-chlorophenyl)sulfanyl-N-ethylethanamine
CID 107560401
N-ethyl-1-(3-fluorophenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 66086617
N-ethyl-1-(3-methylphenyl)-2-phenylsulfanylethanamine
CID 64619202
N-ethyl-2-(3-methylphenyl)sulfanyl-1-pyridin-3-ylethanamine
CID 66086423
N-ethyl-1-(4-methoxyphenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 64626083
1-(2,4-dimethylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
CID 64627094
2-(3-chlorophenyl)sulfanyl-N-ethyl-1-(4-methylphenyl)ethanamine
CID 64633518
1-(3,4-dichlorophenyl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 66086804
N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
CID 66086625
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-fluorophenyl)sulfanylethanamine
CID 107560383
N-ethyl-1-(3-fluoro-5-methylphenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 79697557

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine (CID 107560395) is 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine is CCNC(CSc1cccc(C)c1)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine?
The InChIKey is RJUCCJRNPZIDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-4-20-18(15-9-8-14(3)17(19)11-15)12-21-16-7-5-6-13(2)10-16/h5-11,18,20H,4,12H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine?
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine has a molecular weight of 319.90 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 107560395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).