1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine

C18H22FNS — CID 43286392

IUPAC1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2ccc(C)c(C)c2)c(F)c1
InChIInChI=1S/C18H22FNS/c1-5-20-14(4)15-7-9-18(17(19)11-15)21-16-8-6-12(2)13(3)10-16/h6-11,14,20H,5H2,1-4H3
InChIKeyQRZVZCLKMMVLTL-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.26
Rot. Bonds5

About 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine

1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine (PubChem CID 43286392) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
PubChem CID43286392
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2ccc(C)c(C)c2)c(F)c1
InChIInChI=1S/C18H22FNS/c1-5-20-14(4)15-7-9-18(17(19)11-15)21-16-8-6-12(2)13(3)10-16/h6-11,14,20H,5H2,1-4H3
InChIKeyQRZVZCLKMMVLTL-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286578
(1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol
CID 55240041
1-[2-(3,4-dimethylphenyl)sulfanylphenyl]-N-ethylethanamine
CID 43286383
N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 115383128
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
CID 28972791
N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 105375393
1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine
CID 63533933
N-[1-(4-ethylsulfanyl-3-fluorophenyl)ethyl]propan-1-amine
CID 43286080
N-ethyl-1-[3-fluoro-4-(2-methylphenoxy)phenyl]ethanamine
CID 43285513
N-[1-[3-fluoro-4-(2-methylfuran-3-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 107780678
N-[1-(3-fluoro-4-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 60884515

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine (CID 43286392) is 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine is CCNC(C)c1ccc(Sc2ccc(C)c(C)c2)c(F)c1.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine?
The InChIKey is QRZVZCLKMMVLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-5-20-14(4)15-7-9-18(17(19)11-15)21-16-8-6-12(2)13(3)10-16/h6-11,14,20H,5H2,1-4H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine?
1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine has a molecular weight of 303.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine is sourced from PubChem (CID 43286392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).