N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

C15H17F3N2O2S — CID 978102

IUPACN-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESFC(F)(F)c1ccccc1NC(=S)N1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17F3N2O2S/c16-15(17,18)11-3-1-2-4-12(11)19-13(23)20-7-5-14(6-8-20)21-9-10-22-14/h1-4H,5-10H2,(H,19,23)
InChIKeyGJZPODBAEKPXMC-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.24
Rot. Bonds1

About N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (PubChem CID 978102) has the molecular formula C15H17F3N2O2S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
PubChem CID978102
Molecular FormulaC15H17F3N2O2S
Molecular Weight346.37 g/mol
Exact Mass346.10
IUPAC NameN-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESFC(F)(F)c1ccccc1NC(=S)N1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17F3N2O2S/c16-15(17,18)11-3-1-2-4-12(11)19-13(23)20-7-5-14(6-8-20)21-9-10-22-14/h1-4H,5-10H2,(H,19,23)
InChIKeyGJZPODBAEKPXMC-UHFFFAOYSA-N
XLogP3.24
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.24
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-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (CID 978102) is N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is FC(F)(F)c1ccccc1NC(=S)N1CCC2(CC1)OCCO2.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The InChIKey is GJZPODBAEKPXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2S/c16-15(17,18)11-3-1-2-4-12(11)19-13(23)20-7-5-14(6-8-20)21-9-10-22-14/h1-4H,5-10H2,(H,19,23).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide has a molecular weight of 346.37 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 978102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).