8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine

C14H23F3N2S — CID 136952803

IUPAC8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)CS/C(=N\CCCCC(F)(F)F)N2
InChIInChI=1S/C14H23F3N2S/c1-11-4-7-13(8-5-11)10-20-12(19-13)18-9-3-2-6-14(15,16)17/h11H,2-10H2,1H3,(H,18,19)
InChIKeyGWFRUOVULJJLFH-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.36
Rot. Bonds4

About 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine

8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136952803) has the molecular formula C14H23F3N2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound Name8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136952803
Molecular FormulaC14H23F3N2S
Molecular Weight308.41 g/mol
Exact Mass308.15
IUPAC Name8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)CS/C(=N\CCCCC(F)(F)F)N2
InChIInChI=1S/C14H23F3N2S/c1-11-4-7-13(8-5-11)10-20-12(19-13)18-9-3-2-6-14(15,16)17/h11H,2-10H2,1H3,(H,18,19)
InChIKeyGWFRUOVULJJLFH-UHFFFAOYSA-N
XLogP4.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136952803) is 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine is CC1CCC2(CC1)CS/C(=N\CCCCC(F)(F)F)N2.
What is the InChIKey of 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is GWFRUOVULJJLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2S/c1-11-4-7-13(8-5-11)10-20-12(19-13)18-9-3-2-6-14(15,16)17/h11H,2-10H2,1H3,(H,18,19).
What are the key properties of 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 308.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136952803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).