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

C13H17BrFNO3S — CID 107535726

IUPAC2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFNO3S/c1-17-5-2-6-18-7-8-19-10-4-3-9(13(16)20)11(14)12(10)15/h3-4H,2,5-8H2,1H3,(H2,16,20)
InChIKeyNCSOKMHEKCDTTP-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.65
Rot. Bonds9

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

2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (PubChem CID 107535726) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
PubChem CID107535726
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFNO3S/c1-17-5-2-6-18-7-8-19-10-4-3-9(13(16)20)11(14)12(10)15/h3-4H,2,5-8H2,1H3,(H2,16,20)
InChIKeyNCSOKMHEKCDTTP-UHFFFAOYSA-N
XLogP2.65
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107535729
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-bromo-3-fluoro-4-(3-methoxypropoxy)benzenecarboximidamide
CID 107536748
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 107535643
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 107534458
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656
4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
CID 114903718

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (CID 107535726) is 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is COCCCOCCOc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is NCSOKMHEKCDTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-17-5-2-6-18-7-8-19-10-4-3-9(13(16)20)11(14)12(10)15/h3-4H,2,5-8H2,1H3,(H2,16,20).
What are the key properties of 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 366.25 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 107535726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).