4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide

C15H13F2NO2S — CID 63269646

IUPAC4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOc2cc(F)ccc2F)cc1
InChIInChI=1S/C15H13F2NO2S/c16-11-3-6-13(17)14(9-11)20-8-7-19-12-4-1-10(2-5-12)15(18)21/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyBDYMXRZMRMXRSQ-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.06
Rot. Bonds6

About 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide

4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide (PubChem CID 63269646) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
PubChem CID63269646
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOc2cc(F)ccc2F)cc1
InChIInChI=1S/C15H13F2NO2S/c16-11-3-6-13(17)14(9-11)20-8-7-19-12-4-1-10(2-5-12)15(18)21/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyBDYMXRZMRMXRSQ-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

4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949
4-(2,5-difluorophenoxy)benzenecarbothioamide
CID 63269381
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647307
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680268
2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 43554771
2-[2-(2,5-difluorophenoxy)ethoxy]ethanol
CID 63268776
3-(2,5-difluorophenoxy)propanimidamide
CID 63269341
3-(2,5-difluorophenoxy)-N'-hydroxypropanimidamide
CID 76992494
4-(4-fluorophenoxy)butanethioamide
CID 24702572

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide (CID 63269646) is 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCOc2cc(F)ccc2F)cc1.
What is the InChIKey of 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is BDYMXRZMRMXRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c16-11-3-6-13(17)14(9-11)20-8-7-19-12-4-1-10(2-5-12)15(18)21/h1-6,9H,7-8H2,(H2,18,21).
What are the key properties of 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide?
4-[2-(2,5-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 4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63269646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).