3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol

C12H18FNOS — CID 115225090

IUPAC3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol
SMILESCOc1ccc(CCNCCCS)cc1F
InChIInChI=1S/C12H18FNOS/c1-15-12-4-3-10(9-11(12)13)5-7-14-6-2-8-16/h3-4,9,14,16H,2,5-8H2,1H3
InChIKeyGMODLYGNOBZQKE-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.29
Rot. Bonds7

About 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol

3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol (PubChem CID 115225090) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol
PubChem CID115225090
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol
SMILESCOc1ccc(CCNCCCS)cc1F
InChIInChI=1S/C12H18FNOS/c1-15-12-4-3-10(9-11(12)13)5-7-14-6-2-8-16/h3-4,9,14,16H,2,5-8H2,1H3
InChIKeyGMODLYGNOBZQKE-UHFFFAOYSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380
2-[2-(3-fluoro-4-methoxyphenyl)ethylamino]ethanol
CID 94681852
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 115252560
5-(3-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305492
4-(3-fluoro-4-methoxyphenyl)-N,N-dimethylbutan-1-amine
CID 155593714
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
5-ethyl-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]pyrimidin-2-amine
CID 59643126
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 60976262
3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol
CID 115225180
2-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208972

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol (CID 115225090) is 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol is COc1ccc(CCNCCCS)cc1F.
What is the InChIKey of 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol?
The InChIKey is GMODLYGNOBZQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-15-12-4-3-10(9-11(12)13)5-7-14-6-2-8-16/h3-4,9,14,16H,2,5-8H2,1H3.
What are the key properties of 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol?
3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol has a molecular weight of 243.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).