ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate

C11H12FNO3S — CID 43609388

IUPACethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate
SMILESCCOC(=O)COc1cccc(F)c1C(N)=S
InChIInChI=1S/C11H12FNO3S/c1-2-15-9(14)6-16-8-5-3-4-7(12)10(8)11(13)17/h3-5H,2,6H2,1H3,(H2,13,17)
InChIKeyWHYPNBVOBHMDDL-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.40
Rot. Bonds5

About ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate

ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate (PubChem CID 43609388) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate
PubChem CID43609388
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Nameethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate
SMILESCCOC(=O)COc1cccc(F)c1C(N)=S
InChIInChI=1S/C11H12FNO3S/c1-2-15-9(14)6-16-8-5-3-4-7(12)10(8)11(13)17/h3-5H,2,6H2,1H3,(H2,13,17)
InChIKeyWHYPNBVOBHMDDL-UHFFFAOYSA-N
XLogP1.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate?
The IUPAC name of ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate (CID 43609388) is ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate.
What is the SMILES notation for ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate?
The canonical SMILES for ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate is CCOC(=O)COc1cccc(F)c1C(N)=S.
What is the InChIKey of ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate?
The InChIKey is WHYPNBVOBHMDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-2-15-9(14)6-16-8-5-3-4-7(12)10(8)11(13)17/h3-5H,2,6H2,1H3,(H2,13,17).
What are the key properties of ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate?
ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate has a molecular weight of 257.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbamothioyl-3-fluorophenoxy)acetate is sourced from PubChem (CID 43609388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).