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

C25H28F3N3OS — CID 90807036

IUPACN-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C25H28F3N3OS/c1-23(2,3)18-8-10-20(11-9-18)29-22(33)31-14-12-24(13-15-31)16-21(30-32-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,33)
InChIKeyJFXVDUKYTKSXCF-UHFFFAOYSA-N
MW475.58 g/mol
LogP6.11
Rot. Bonds2

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

N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 90807036) has the molecular formula C25H28F3N3OS and a molecular weight of 475.58 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID90807036
Molecular FormulaC25H28F3N3OS
Molecular Weight475.58 g/mol
Exact Mass475.19
IUPAC NameN-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C25H28F3N3OS/c1-23(2,3)18-8-10-20(11-9-18)29-22(33)31-14-12-24(13-15-31)16-21(30-32-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,33)
InChIKeyJFXVDUKYTKSXCF-UHFFFAOYSA-N
XLogP6.11
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
CID 87771248
N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782599
3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782667
3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87783177
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87783301
3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90701249
3-(4-tert-butylphenyl)-N-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90799149
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 90802953
N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90810307
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
CID 90843532
N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90862026
N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90890073

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 90807036) is N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is CC(C)(C)c1ccc(NC(=S)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is JFXVDUKYTKSXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3OS/c1-23(2,3)18-8-10-20(11-9-18)29-22(33)31-14-12-24(13-15-31)16-21(30-32-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,33).
What are the key properties of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 475.58 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 90807036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).