5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide

C12H16FNO3S — CID 104561810

IUPAC5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
SMILESCOCCOCCOc1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H16FNO3S/c1-15-4-5-16-6-7-17-11-3-2-9(13)8-10(11)12(14)18/h2-3,8H,4-7H2,1H3,(H2,14,18)
InChIKeyJEDGHYOSNDMUCE-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.50
Rot. Bonds8

About 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide

5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide (PubChem CID 104561810) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
PubChem CID104561810
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
SMILESCOCCOCCOc1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H16FNO3S/c1-15-4-5-16-6-7-17-11-3-2-9(13)8-10(11)12(14)18/h2-3,8H,4-7H2,1H3,(H2,14,18)
InChIKeyJEDGHYOSNDMUCE-UHFFFAOYSA-N
XLogP1.50
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.50
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

5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarboximidamide
CID 104562366
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
2-(2-cyclopropylethoxy)-5-fluorobenzenecarbothioamide
CID 106201683
2-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104563174

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide (CID 104561810) is 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide is COCCOCCOc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide?
The InChIKey is JEDGHYOSNDMUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-15-4-5-16-6-7-17-11-3-2-9(13)8-10(11)12(14)18/h2-3,8H,4-7H2,1H3,(H2,14,18).
What are the key properties of 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide?
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide has a molecular weight of 273.33 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 104561810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).