ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate

C18H16F4N2O2S — CID 3837845

IUPACethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2cccc(C(F)(F)F)c2F)c1
InChIInChI=1S/C18H16F4N2O2S/c1-2-26-16(25)11-5-3-7-13(9-11)24-17(27)23-10-12-6-4-8-14(15(12)19)18(20,21)22/h3-9H,2,10H2,1H3,(H2,23,24,27)
InChIKeyZGMNWBFZOGETBC-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.51
Rot. Bonds5

About ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate

ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate (PubChem CID 3837845) has the molecular formula C18H16F4N2O2S and a molecular weight of 400.40 g/mol. Its IUPAC name is ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
PubChem CID3837845
Molecular FormulaC18H16F4N2O2S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Nameethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2cccc(C(F)(F)F)c2F)c1
InChIInChI=1S/C18H16F4N2O2S/c1-2-26-16(25)11-5-3-7-13(9-11)24-17(27)23-10-12-6-4-8-14(15(12)19)18(20,21)22/h3-9H,2,10H2,1H3,(H2,23,24,27)
InChIKeyZGMNWBFZOGETBC-UHFFFAOYSA-N
XLogP4.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate (CID 3837845) is ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NCc2cccc(C(F)(F)F)c2F)c1.
What is the InChIKey of ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate?
The InChIKey is ZGMNWBFZOGETBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O2S/c1-2-26-16(25)11-5-3-7-13(9-11)24-17(27)23-10-12-6-4-8-14(15(12)19)18(20,21)22/h3-9H,2,10H2,1H3,(H2,23,24,27).
What are the key properties of ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate?
ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate has a molecular weight of 400.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 3837845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).