N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine

C18H22FNS — CID 105375393

IUPACN-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1ccc(SCc2cc(F)ccc2C)cc1
InChIInChI=1S/C18H22FNS/c1-4-20-14(3)15-6-9-18(10-7-15)21-12-16-11-17(19)8-5-13(16)2/h5-11,14,20H,4,12H2,1-3H3
InChIKeyUMAMROKDSDWORP-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.10
Rot. Bonds6

About N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine

N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine (PubChem CID 105375393) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
PubChem CID105375393
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC NameN-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1ccc(SCc2cc(F)ccc2C)cc1
InChIInChI=1S/C18H22FNS/c1-4-20-14(3)15-6-9-18(10-7-15)21-12-16-11-17(19)8-5-13(16)2/h5-11,14,20H,4,12H2,1-3H3
InChIKeyUMAMROKDSDWORP-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 79697398
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 64664438
1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286392
1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286578
N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine
CID 114476887
N-ethyl-2-(5-fluoro-2-methylphenyl)-1-(4-iodophenyl)ethanamine
CID 105377055
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
CID 62304633
(1R)-N-[(3,4-dimethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347067
1-[3-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 102982259
N-ethyl-4-(5-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 105376275
N-ethyl-1-(2-fluoro-3-methylphenyl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377456

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine (CID 105375393) is N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine is CCNC(C)c1ccc(SCc2cc(F)ccc2C)cc1.
What is the InChIKey of N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is UMAMROKDSDWORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-4-20-14(3)15-6-9-18(10-7-15)21-12-16-11-17(19)8-5-13(16)2/h5-11,14,20H,4,12H2,1-3H3.
What are the key properties of N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine?
N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 303.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 105375393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).