1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine

C13H18FNS — CID 60696327

IUPAC1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine
SMILESCC(NCCSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C13H18FNS/c1-10(11-2-3-11)15-8-9-16-13-6-4-12(14)5-7-13/h4-7,10-11,15H,2-3,8-9H2,1H3
InChIKeyYHXKKSONIDQFAG-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.31
Rot. Bonds6

About 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine

1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine (PubChem CID 60696327) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine
PubChem CID60696327
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine
SMILESCC(NCCSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C13H18FNS/c1-10(11-2-3-11)15-8-9-16-13-6-4-12(14)5-7-13/h4-7,10-11,15H,2-3,8-9H2,1H3
InChIKeyYHXKKSONIDQFAG-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-N-[4-(phenylsulfanyl)butyl]amine
CID 1825662
3-((Phenylsulfanyl)methyl)pyrrolidine
CID 23184281
(3S)-3-(phenylsulfanylmethyl)piperidine
CID 44447602
3-phenylsulfanyl-N-propan-2-ylpropan-1-amine
CID 15889486
(S)-2-(3-Fluoro-phenylsulfanylmethyl)-pyrrolidine
CID 44313134
N'-(2-phenylsulfanylethyl)butane-1,4-diamine
CID 10376349
(r)-n1,n1-Dimethyl-4-(phenylthio)butane-1,3-diamine
CID 58080194
(3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 70921614
{(3S,4R)-4-[(4-fluorophenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}(3-methylbutyl)amine
CID 20897913
Piperidine, 4-[(4-fluorophenyl)thio]-
CID 3355528
1-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 10081478
(2S)-1-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 13062520

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine?
The IUPAC name of 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine (CID 60696327) is 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine.
What is the SMILES notation for 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine?
The canonical SMILES for 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine is CC(NCCSc1ccc(F)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine?
The InChIKey is YHXKKSONIDQFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-10(11-2-3-11)15-8-9-16-13-6-4-12(14)5-7-13/h4-7,10-11,15H,2-3,8-9H2,1H3.
What are the key properties of 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine?
1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine has a molecular weight of 239.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[2-(4-fluorophenyl)sulfanylethyl]ethanamine is sourced from PubChem (CID 60696327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).