ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate

C17H15F2NOS — CID 90685564

IUPACethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate
SMILESCCS/C(CC(=O)c1ccc(F)cc1F)=N\c1ccccc1
InChIInChI=1S/C17H15F2NOS/c1-2-22-17(20-13-6-4-3-5-7-13)11-16(21)14-9-8-12(18)10-15(14)19/h3-10H,2,11H2,1H3/b20-17-
InChIKeyLUVCOPSSBXIAGP-JZJYNLBNSA-N
MW319.38 g/mol
LogP5.02
Rot. Bonds5

About ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate

ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate (PubChem CID 90685564) has the molecular formula C17H15F2NOS and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate
PubChem CID90685564
Molecular FormulaC17H15F2NOS
Molecular Weight319.38 g/mol
Exact Mass319.08
IUPAC Nameethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate
SMILESCCS/C(CC(=O)c1ccc(F)cc1F)=N\c1ccccc1
InChIInChI=1S/C17H15F2NOS/c1-2-22-17(20-13-6-4-3-5-7-13)11-16(21)14-9-8-12(18)10-15(14)19/h3-10H,2,11H2,1H3/b20-17-
InChIKeyLUVCOPSSBXIAGP-JZJYNLBNSA-N
XLogP5.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate (CID 90685564) is ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate is CCS/C(CC(=O)c1ccc(F)cc1F)=N\c1ccccc1.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate?
The InChIKey is LUVCOPSSBXIAGP-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H15F2NOS/c1-2-22-17(20-13-6-4-3-5-7-13)11-16(21)14-9-8-12(18)10-15(14)19/h3-10H,2,11H2,1H3/b20-17-.
What are the key properties of ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate?
ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate has a molecular weight of 319.38 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-3-oxo-N-phenylpropanimidothioate is sourced from PubChem (CID 90685564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).