2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide

C15H13F2NO2S — CID 43554771

IUPAC2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCOc1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO2S/c16-12-6-5-10(9-13(12)17)19-7-8-20-14-4-2-1-3-11(14)15(18)21/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyKWOPHEUXWQVIQA-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.06
Rot. Bonds6

About 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide

2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide (PubChem CID 43554771) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide
PubChem CID43554771
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCOc1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO2S/c16-12-6-5-10(9-13(12)17)19-7-8-20-14-4-2-1-3-11(14)15(18)21/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyKWOPHEUXWQVIQA-UHFFFAOYSA-N
XLogP3.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.06
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-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680268
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 63269646
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
1-[2-[2-(3,4-difluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62485918
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide (CID 43554771) is 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCCOc1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is KWOPHEUXWQVIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c16-12-6-5-10(9-13(12)17)19-7-8-20-14-4-2-1-3-11(14)15(18)21/h1-6,9H,7-8H2,(H2,18,21).
What are the key properties of 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide?
2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 309.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43554771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).