2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide

C13H17BrFNO2S — CID 107535616

IUPAC2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
SMILESCCCCOCCOc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFNO2S/c1-2-3-6-17-7-8-18-10-5-4-9(13(16)19)11(14)12(10)15/h4-5H,2-3,6-8H2,1H3,(H2,16,19)
InChIKeyBZGIPHOIHGUZKM-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.42
Rot. Bonds8

About 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide

2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide (PubChem CID 107535616) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
PubChem CID107535616
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
SMILESCCCCOCCOc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFNO2S/c1-2-3-6-17-7-8-18-10-5-4-9(13(16)19)11(14)12(10)15/h4-5H,2-3,6-8H2,1H3,(H2,16,19)
InChIKeyBZGIPHOIHGUZKM-UHFFFAOYSA-N
XLogP3.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.42
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-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107535729
2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 107535643
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide
CID 106452864
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 107535656
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
CID 115919154

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide (CID 107535616) is 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide is CCCCOCCOc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is BZGIPHOIHGUZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c1-2-3-6-17-7-8-18-10-5-4-9(13(16)19)11(14)12(10)15/h4-5H,2-3,6-8H2,1H3,(H2,16,19).
What are the key properties of 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide?
2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide has a molecular weight of 350.25 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).