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

C21H20F3N3O2S — CID 87764078

IUPACO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
SMILESFC(F)(F)c1cccc(NC(=S)ON2CCC3(CC2)CC(c2ccccc2)=NO3)c1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)16-7-4-8-17(13-16)25-19(30)28-27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,25,30)
InChIKeyHLHIJVACQDVSJV-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.99
Rot. Bonds3

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

O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 87764078) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
PubChem CID87764078
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
SMILESFC(F)(F)c1cccc(NC(=S)ON2CCC3(CC2)CC(c2ccccc2)=NO3)c1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)16-7-4-8-17(13-16)25-19(30)28-27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,25,30)
InChIKeyHLHIJVACQDVSJV-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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate (CID 87764078) is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate is FC(F)(F)c1cccc(NC(=S)ON2CCC3(CC2)CC(c2ccccc2)=NO3)c1.
What is the InChIKey of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is HLHIJVACQDVSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c22-21(23,24)16-7-4-8-17(13-16)25-19(30)28-27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,25,30).
What are the key properties of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate?
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate 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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 87764078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).