2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide

C13H17BrFNO2S — CID 107535729

IUPAC2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFNO2S/c1-8(2)7-17-5-6-18-10-4-3-9(13(16)19)11(14)12(10)15/h3-4,8H,5-7H2,1-2H3,(H2,16,19)
InChIKeyBIUJFXPWNVGJOP-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.27
Rot. Bonds7

About 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide

2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (PubChem CID 107535729) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
PubChem CID107535729
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFNO2S/c1-8(2)7-17-5-6-18-10-4-3-9(13(16)19)11(14)12(10)15/h3-4,8H,5-7H2,1-2H3,(H2,16,19)
InChIKeyBIUJFXPWNVGJOP-UHFFFAOYSA-N
XLogP3.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.27
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

2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
CID 107535616
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630
2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 107535643
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645
2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide
CID 107536164
2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide
CID 107536685
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
CID 106447647
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 107535656

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (CID 107535729) is 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is CC(C)COCCOc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is BIUJFXPWNVGJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c1-8(2)7-17-5-6-18-10-4-3-9(13(16)19)11(14)12(10)15/h3-4,8H,5-7H2,1-2H3,(H2,16,19).
What are the key properties of 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 350.25 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 107535729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).