O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate

C25H28F3N3O2S — CID 90843532

IUPACO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
SMILESCC(C)(C)c1ccc(NC(=S)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C25H28F3N3O2S/c1-23(2,3)18-8-10-20(11-9-18)29-22(34)32-31-14-12-24(13-15-31)16-21(30-33-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,34)
InChIKeyZIPZJIPNULJFQR-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.04
Rot. Bonds3

About O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate (PubChem CID 90843532) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate.

Molecular Properties

Compound NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
PubChem CID90843532
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
SMILESCC(C)(C)c1ccc(NC(=S)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C25H28F3N3O2S/c1-23(2,3)18-8-10-20(11-9-18)29-22(34)32-31-14-12-24(13-15-31)16-21(30-33-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,34)
InChIKeyZIPZJIPNULJFQR-UHFFFAOYSA-N
XLogP6.04
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 87764080
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate
CID 87764819
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
CID 87771248
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 90802953
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90807036
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
CID 90829597
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 90872074
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-propylphenyl)carbamate
CID 90887199
N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90890073
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90905689
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate
CID 90938870
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90958943

Frequently Asked Questions

What is the IUPAC name of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate?
The IUPAC name of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate (CID 90843532) is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate.
What is the SMILES notation for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate?
The canonical SMILES for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate is CC(C)(C)c1ccc(NC(=S)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1.
What is the InChIKey of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate?
The InChIKey is ZIPZJIPNULJFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-23(2,3)18-8-10-20(11-9-18)29-22(34)32-31-14-12-24(13-15-31)16-21(30-33-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,34).
What are the key properties of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate?
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate has a molecular weight of 491.58 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate is sourced from PubChem (CID 90843532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).