2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide

C15H14FNO2S — CID 22682040

IUPAC2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C15H14FNO2S/c16-11-5-7-12(8-6-11)18-9-10-19-14-4-2-1-3-13(14)15(17)20/h1-8H,9-10H2,(H2,17,20)
InChIKeyODBCIJZCQFNLFA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.92
Rot. Bonds6

About 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide

2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22682040) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
PubChem CID22682040
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C15H14FNO2S/c16-11-5-7-12(8-6-11)18-9-10-19-14-4-2-1-3-13(14)15(17)20/h1-8H,9-10H2,(H2,17,20)
InChIKeyODBCIJZCQFNLFA-UHFFFAOYSA-N
XLogP2.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.92
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-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 43554771
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680268
4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
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
4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647307
2-hexoxybenzenecarbothioamide
CID 22684505
2-nonoxybenzenecarbothioamide
CID 43129448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide (CID 22682040) is 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCCOc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is ODBCIJZCQFNLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-11-5-7-12(8-6-11)18-9-10-19-14-4-2-1-3-13(14)15(17)20/h1-8H,9-10H2,(H2,17,20).
What are the key properties of 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide?
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 291.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22682040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).