4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine

C9H15F3N2S — CID 136952793

IUPAC4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine
SMILESCCC1CS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C9H15F3N2S/c1-2-7-6-15-8(14-7)13-5-3-4-9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyGMSYVQMWOZOLHR-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.80
Rot. Bonds4

About 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine

4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine (PubChem CID 136952793) has the molecular formula C9H15F3N2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine
PubChem CID136952793
Molecular FormulaC9H15F3N2S
Molecular Weight240.29 g/mol
Exact Mass240.09
IUPAC Name4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine
SMILESCCC1CS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C9H15F3N2S/c1-2-7-6-15-8(14-7)13-5-3-4-9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyGMSYVQMWOZOLHR-UHFFFAOYSA-N
XLogP2.80
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine?
The IUPAC name of 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine (CID 136952793) is 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine is CCC1CS/C(=N\CCCC(F)(F)F)N1.
What is the InChIKey of 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine?
The InChIKey is GMSYVQMWOZOLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S/c1-2-7-6-15-8(14-7)13-5-3-4-9(10,11)12/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine?
4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine has a molecular weight of 240.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 136952793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).