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

C25H28F3N3OS — CID 87782667

IUPAC3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C25H28F3N3OS/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(32-30-21)11-13-31(14-12-24)22(33)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,33)
InChIKeyMORDICOERAKZII-UHFFFAOYSA-N
MW475.58 g/mol
LogP6.36
Rot. Bonds2

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

3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (PubChem CID 87782667) has the molecular formula C25H28F3N3OS and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
PubChem CID87782667
Molecular FormulaC25H28F3N3OS
Molecular Weight475.58 g/mol
Exact Mass475.19
IUPAC Name3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C25H28F3N3OS/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(32-30-21)11-13-31(14-12-24)22(33)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,33)
InChIKeyMORDICOERAKZII-UHFFFAOYSA-N
XLogP6.36
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 56.36
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 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (CID 87782667) is 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is CC(C)(C)c1ccc(C2=NOC3(CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The InChIKey is MORDICOERAKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3OS/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(32-30-21)11-13-31(14-12-24)22(33)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,33).
What are the key properties of 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide has a molecular weight of 475.58 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is sourced from PubChem (CID 87782667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).