2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate

C21H20F4N2O2S — CID 59202312

IUPAC2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cccc(C(F)(F)F)c1)OCCNC(=S)NC1CCc2c(F)cccc21
InChIInChI=1S/C21H20F4N2O2S/c22-17-6-2-5-16-15(17)7-8-18(16)27-20(30)26-9-10-29-19(28)12-13-3-1-4-14(11-13)21(23,24)25/h1-6,11,18H,7-10,12H2,(H2,26,27,30)
InChIKeySUQIPSSPJVASKI-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.08
Rot. Bonds6

About 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate

2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 59202312) has the molecular formula C21H20F4N2O2S and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID59202312
Molecular FormulaC21H20F4N2O2S
Molecular Weight440.46 g/mol
Exact Mass440.12
IUPAC Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cccc(C(F)(F)F)c1)OCCNC(=S)NC1CCc2c(F)cccc21
InChIInChI=1S/C21H20F4N2O2S/c22-17-6-2-5-16-15(17)7-8-18(16)27-20(30)26-9-10-29-19(28)12-13-3-1-4-14(11-13)21(23,24)25/h1-6,11,18H,7-10,12H2,(H2,26,27,30)
InChIKeySUQIPSSPJVASKI-UHFFFAOYSA-N
XLogP4.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate (CID 59202312) is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate is O=C(Cc1cccc(C(F)(F)F)c1)OCCNC(=S)NC1CCc2c(F)cccc21.
What is the InChIKey of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is SUQIPSSPJVASKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O2S/c22-17-6-2-5-16-15(17)7-8-18(16)27-20(30)26-9-10-29-19(28)12-13-3-1-4-14(11-13)21(23,24)25/h1-6,11,18H,7-10,12H2,(H2,26,27,30).
What are the key properties of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate?
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 440.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 59202312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).