1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine

C18H22FNS — CID 43286270

IUPAC1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ccc(C(C)C)cc2)c(F)c1
InChIInChI=1S/C18H22FNS/c1-12(2)14-5-8-16(9-6-14)21-18-10-7-15(11-17(18)19)13(3)20-4/h5-13,20H,1-4H3
InChIKeyQKDJHEBYGIBDDN-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.38
Rot. Bonds5

About 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine

1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine (PubChem CID 43286270) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine
PubChem CID43286270
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC Name1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ccc(C(C)C)cc2)c(F)c1
InChIInChI=1S/C18H22FNS/c1-12(2)14-5-8-16(9-6-14)21-18-10-7-15(11-17(18)19)13(3)20-4/h5-13,20H,1-4H3
InChIKeyQKDJHEBYGIBDDN-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-2-(4-phenylsulfanyl-phenyl)-ethylamine
CID 44613329
(2-(4-(methylthio)benzyl)phenyl)-N-methylmethanamine
CID 44568693
N-methyl(2-(4-(trifluoromethyl)phenylthio)phenyl)methanamine
CID 44568750
N-methyl-N-(3-phenyl-3-{[4-(trifluoromethyl)phenyl]sulfanyl}propyl)amine
CID 11834825
N-ethyl-1,3-bis(4-(methylthio)phenyl)propan-2-amine
CID 46907097
(3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine
CID 44531139
1-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4125011
Benzenemethanamine, N-ethyl-4-((phenylmethyl)thio)-, hydrochloride
CID 3043270
1-(4-methylsulfonylphenyl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 24685614
1-phenyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 28435445
N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919838
N-Benzyl-(4-methylthioamphetamine)
CID 44590833

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine?
The IUPAC name of 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine (CID 43286270) is 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2ccc(C(C)C)cc2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine?
The InChIKey is QKDJHEBYGIBDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-12(2)14-5-8-16(9-6-14)21-18-10-7-15(11-17(18)19)13(3)20-4/h5-13,20H,1-4H3.
What are the key properties of 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine?
1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine has a molecular weight of 303.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]-N-methylethanamine is sourced from PubChem (CID 43286270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).