N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide

C21H20F3N3OS — CID 87782599

IUPACN-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESFC(F)(F)c1ccc(C2=NOC3(CCN(C(=S)Nc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C21H20F3N3OS/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(28-26-18)10-12-27(13-11-20)19(29)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,29)
InChIKeyGSZGAPSNLQDDGK-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.06
Rot. Bonds2

About N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide

N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (PubChem CID 87782599) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.

Molecular Properties

Compound NameN-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
PubChem CID87782599
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC NameN-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESFC(F)(F)c1ccc(C2=NOC3(CCN(C(=S)Nc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C21H20F3N3OS/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(28-26-18)10-12-27(13-11-20)19(29)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,29)
InChIKeyGSZGAPSNLQDDGK-UHFFFAOYSA-N
XLogP5.06
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
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 N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The IUPAC name of N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (CID 87782599) is N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.
What is the SMILES notation for N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The canonical SMILES for N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is FC(F)(F)c1ccc(C2=NOC3(CCN(C(=S)Nc4ccccc4)CC3)C2)cc1.
What is the InChIKey of N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The InChIKey is GSZGAPSNLQDDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(28-26-18)10-12-27(13-11-20)19(29)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,29).
What are the key properties of N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide has a molecular weight of 419.47 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is sourced from PubChem (CID 87782599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).