ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate

C18H19FN2O2S — CID 718317

IUPACethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O2S/c1-2-23-17(22)14-5-9-16(10-6-14)21-18(24)20-12-11-13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3,(H2,20,21,24)
InChIKeyDESKQVSDJBADCD-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.53
Rot. Bonds6

About ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate

ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate (PubChem CID 718317) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
PubChem CID718317
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Nameethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O2S/c1-2-23-17(22)14-5-9-16(10-6-14)21-18(24)20-12-11-13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3,(H2,20,21,24)
InChIKeyDESKQVSDJBADCD-UHFFFAOYSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate (CID 718317) is ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is DESKQVSDJBADCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-2-23-17(22)14-5-9-16(10-6-14)21-18(24)20-12-11-13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate?
ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 346.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 718317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).