ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate

C19H19F3N2O2S — CID 3676902

IUPACethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N2O2S/c1-2-26-17(25)14-6-4-8-16(12-14)24-18(27)23-10-9-13-5-3-7-15(11-13)19(20,21)22/h3-8,11-12H,2,9-10H2,1H3,(H2,23,24,27)
InChIKeyGXPMVWAOXJCSEE-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.41
Rot. Bonds6

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

ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate (PubChem CID 3676902) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate
PubChem CID3676902
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Nameethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N2O2S/c1-2-26-17(25)14-6-4-8-16(12-14)24-18(27)23-10-9-13-5-3-7-15(11-13)19(20,21)22/h3-8,11-12H,2,9-10H2,1H3,(H2,23,24,27)
InChIKeyGXPMVWAOXJCSEE-UHFFFAOYSA-N
XLogP4.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.41
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 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate (CID 3676902) is ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate?
The InChIKey is GXPMVWAOXJCSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-2-26-17(25)14-6-4-8-16(12-14)24-18(27)23-10-9-13-5-3-7-15(11-13)19(20,21)22/h3-8,11-12H,2,9-10H2,1H3,(H2,23,24,27).
What are the key properties of ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate?
ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate has a molecular weight of 396.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 3676902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).