3-(2-bromo-4-fluorophenoxy)pentanethioamide

C11H13BrFNOS — CID 43368657

IUPAC3-(2-bromo-4-fluorophenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNOS/c1-2-8(6-11(14)16)15-10-4-3-7(13)5-9(10)12/h3-5,8H,2,6H2,1H3,(H2,14,16)
InChIKeyQWCBMERPAMRACU-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.42
Rot. Bonds5

About 3-(2-bromo-4-fluorophenoxy)pentanethioamide

3-(2-bromo-4-fluorophenoxy)pentanethioamide (PubChem CID 43368657) has the molecular formula C11H13BrFNOS and a molecular weight of 306.20 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenoxy)pentanethioamide.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenoxy)pentanethioamide
PubChem CID43368657
Molecular FormulaC11H13BrFNOS
Molecular Weight306.20 g/mol
Exact Mass304.99
IUPAC Name3-(2-bromo-4-fluorophenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNOS/c1-2-8(6-11(14)16)15-10-4-3-7(13)5-9(10)12/h3-5,8H,2,6H2,1H3,(H2,14,16)
InChIKeyQWCBMERPAMRACU-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-methylphenoxy)pentanethioamide
CID 43368801
3-(2-bromo-4-fluorophenoxy)-N'-hydroxypentanimidamide
CID 43368616
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
1,4-dibromo-2,5-di(pentan-3-yloxy)benzene
CID 102111957
1-(2-bromo-4-fluorophenoxy)butan-2-ol
CID 60880483
(2-bromo-4-fluorophenyl) butanoate
CID 537734
3-(4-methylphenoxy)pentanethioamide
CID 43368539
2-(2-bromo-4-fluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 83045564
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
CID 107698824
3-(2-bromophenoxy)butanethioamide
CID 82093583
5-bromo-4-fluoro-2-pentan-3-yloxyaniline
CID 103482882
2-(2-bromo-4-fluorophenoxy)-3-methoxypropanoic acid
CID 103223956

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenoxy)pentanethioamide?
The IUPAC name of 3-(2-bromo-4-fluorophenoxy)pentanethioamide (CID 43368657) is 3-(2-bromo-4-fluorophenoxy)pentanethioamide.
What is the SMILES notation for 3-(2-bromo-4-fluorophenoxy)pentanethioamide?
The canonical SMILES for 3-(2-bromo-4-fluorophenoxy)pentanethioamide is CCC(CC(N)=S)Oc1ccc(F)cc1Br.
What is the InChIKey of 3-(2-bromo-4-fluorophenoxy)pentanethioamide?
The InChIKey is QWCBMERPAMRACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNOS/c1-2-8(6-11(14)16)15-10-4-3-7(13)5-9(10)12/h3-5,8H,2,6H2,1H3,(H2,14,16).
What are the key properties of 3-(2-bromo-4-fluorophenoxy)pentanethioamide?
3-(2-bromo-4-fluorophenoxy)pentanethioamide has a molecular weight of 306.20 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenoxy)pentanethioamide is sourced from PubChem (CID 43368657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).