O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate

C21H20F3N3O2S — CID 87764819

IUPACO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate
SMILESFC(F)(F)c1ccc(C2=NOC3(CCN(OC(=S)Nc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(29-26-18)10-12-27(13-11-20)28-19(30)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,30)
InChIKeyUXAUUMDKNVIYAX-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.99
Rot. Bonds3

About O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate (PubChem CID 87764819) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate
PubChem CID87764819
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate
SMILESFC(F)(F)c1ccc(C2=NOC3(CCN(OC(=S)Nc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(29-26-18)10-12-27(13-11-20)28-19(30)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,30)
InChIKeyUXAUUMDKNVIYAX-UHFFFAOYSA-N
XLogP4.99
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate?
The IUPAC name of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate (CID 87764819) is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate.
What is the SMILES notation for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate?
The canonical SMILES for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate is FC(F)(F)c1ccc(C2=NOC3(CCN(OC(=S)Nc4ccccc4)CC3)C2)cc1.
What is the InChIKey of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate?
The InChIKey is UXAUUMDKNVIYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(29-26-18)10-12-27(13-11-20)28-19(30)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,30).
What are the key properties of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate?
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate has a molecular weight of 435.47 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate is sourced from PubChem (CID 87764819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).