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

C25H28F3N3O2S — CID 87764080

IUPACO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(OC(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C25H28F3N3O2S/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(33-30-21)11-13-31(14-12-24)32-22(34)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,34)
InChIKeyXCUMOQRQNLFZSO-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.29
Rot. Bonds3

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

O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 87764080) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
PubChem CID87764080
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC NameO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(OC(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C25H28F3N3O2S/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(33-30-21)11-13-31(14-12-24)32-22(34)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,34)
InChIKeyXCUMOQRQNLFZSO-UHFFFAOYSA-N
XLogP6.29
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate (CID 87764080) is O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate is CC(C)(C)c1ccc(C2=NOC3(CCN(OC(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1.
What is the InChIKey of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is XCUMOQRQNLFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(33-30-21)11-13-31(14-12-24)32-22(34)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,34).
What are the key properties of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 491.58 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 87764080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).