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

C25H28F3N3O2S — CID 87771248

IUPACO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
SMILESCC(C)(C)c1ccc(NC(=S)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)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/h4-11H,12-16H2,1-3H3,(H,29,34)
InChIKeyQKXJWWHPMVCIMF-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.29
Rot. Bonds3

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

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate (PubChem CID 87771248) 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-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate.

Molecular Properties

Compound NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
PubChem CID87771248
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
SMILESCC(C)(C)c1ccc(NC(=S)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)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/h4-11H,12-16H2,1-3H3,(H,29,34)
InChIKeyQKXJWWHPMVCIMF-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-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate (CID 87771248) is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-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-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate is CC(C)(C)c1ccc(NC(=S)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)cc1.
What is the InChIKey of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate?
The InChIKey is QKXJWWHPMVCIMF-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/h4-11H,12-16H2,1-3H3,(H,29,34).
What are the key properties of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate?
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)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-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate is sourced from PubChem (CID 87771248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).