5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide

C10H9BrF3NO2S — CID 83145035

IUPAC5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCCOC(F)(F)F
InChIInChI=1S/C10H9BrF3NO2S/c11-6-1-2-8(7(5-6)9(15)18)16-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H2,15,18)
InChIKeyQRTHJKJDAIUZHE-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.00
Rot. Bonds5

About 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide

5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide (PubChem CID 83145035) has the molecular formula C10H9BrF3NO2S and a molecular weight of 344.15 g/mol. Its IUPAC name is 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
PubChem CID83145035
Molecular FormulaC10H9BrF3NO2S
Molecular Weight344.15 g/mol
Exact Mass342.95
IUPAC Name5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCCOC(F)(F)F
InChIInChI=1S/C10H9BrF3NO2S/c11-6-1-2-8(7(5-6)9(15)18)16-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H2,15,18)
InChIKeyQRTHJKJDAIUZHE-UHFFFAOYSA-N
XLogP3.00
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
4-bromo-1-methyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 107284110
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
(1R)-1-[4-bromo-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 102948620
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide
CID 114017189
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817
2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 102724364

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide (CID 83145035) is 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCCOC(F)(F)F.
What is the InChIKey of 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide?
The InChIKey is QRTHJKJDAIUZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2S/c11-6-1-2-8(7(5-6)9(15)18)16-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H2,15,18).
What are the key properties of 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide?
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide has a molecular weight of 344.15 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 83145035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).