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

C25H28F3N3OS — CID 87783301

IUPACN-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)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/h4-11H,12-16H2,1-3H3,(H,29,33)
InChIKeyKLVMCVMECXIEME-UHFFFAOYSA-N
MW475.58 g/mol
LogP6.36
Rot. Bonds2

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

N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (PubChem CID 87783301) 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-2-ene-8-carbothioamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
PubChem CID87783301
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-2-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)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/h4-11H,12-16H2,1-3H3,(H,29,33)
InChIKeyKLVMCVMECXIEME-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 N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (CID 87783301) is N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-ene-8-carbothioamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is CC(C)(C)c1ccc(NC(=S)N2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The InChIKey is KLVMCVMECXIEME-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/h4-11H,12-16H2,1-3H3,(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-2-ene-8-carbothioamide?
N-(4-tert-butylphenyl)-3-[4-(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 N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is sourced from PubChem (CID 87783301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).