3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide

C15H13F2NO2S — CID 81264858

IUPAC3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCOc2c(F)cccc2F)c1
InChIInChI=1S/C15H13F2NO2S/c16-12-5-2-6-13(17)14(12)20-8-7-19-11-4-1-3-10(9-11)15(18)21/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyDGVJWWWQUGRVEL-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.06
Rot. Bonds6

About 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide

3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide (PubChem CID 81264858) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
PubChem CID81264858
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCOc2c(F)cccc2F)c1
InChIInChI=1S/C15H13F2NO2S/c16-12-5-2-6-13(17)14(12)20-8-7-19-11-4-1-3-10(9-11)15(18)21/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyDGVJWWWQUGRVEL-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

3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
3-(2-cyclohexyloxyethoxy)benzenecarbothioamide
CID 43291051
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide (CID 81264858) is 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCOc2c(F)cccc2F)c1.
What is the InChIKey of 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is DGVJWWWQUGRVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c16-12-5-2-6-13(17)14(12)20-8-7-19-11-4-1-3-10(9-11)15(18)21/h1-6,9H,7-8H2,(H2,18,21).
What are the key properties of 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide?
3-[2-(2,6-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 3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 81264858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).