4-benzyl-N-octyl-1,3-thiazolidin-2-imine

C18H28N2S — CID 136920389

IUPAC4-benzyl-N-octyl-1,3-thiazolidin-2-imine
SMILESCCCCCCCC/N=C1/NC(Cc2ccccc2)CS1
InChIInChI=1S/C18H28N2S/c1-2-3-4-5-6-10-13-19-18-20-17(15-21-18)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3,(H,19,20)
InChIKeyGWSHYXMLZITVQU-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.65
Rot. Bonds9

About 4-benzyl-N-octyl-1,3-thiazolidin-2-imine

4-benzyl-N-octyl-1,3-thiazolidin-2-imine (PubChem CID 136920389) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 4-benzyl-N-octyl-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name4-benzyl-N-octyl-1,3-thiazolidin-2-imine
PubChem CID136920389
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name4-benzyl-N-octyl-1,3-thiazolidin-2-imine
SMILESCCCCCCCC/N=C1/NC(Cc2ccccc2)CS1
InChIInChI=1S/C18H28N2S/c1-2-3-4-5-6-10-13-19-18-20-17(15-21-18)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3,(H,19,20)
InChIKeyGWSHYXMLZITVQU-UHFFFAOYSA-N
XLogP4.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.65
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-benzyl-N-octyl-1,3-thiazolidin-2-imine?
The IUPAC name of 4-benzyl-N-octyl-1,3-thiazolidin-2-imine (CID 136920389) is 4-benzyl-N-octyl-1,3-thiazolidin-2-imine.
What is the SMILES notation for 4-benzyl-N-octyl-1,3-thiazolidin-2-imine?
The canonical SMILES for 4-benzyl-N-octyl-1,3-thiazolidin-2-imine is CCCCCCCC/N=C1/NC(Cc2ccccc2)CS1.
What is the InChIKey of 4-benzyl-N-octyl-1,3-thiazolidin-2-imine?
The InChIKey is GWSHYXMLZITVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-2-3-4-5-6-10-13-19-18-20-17(15-21-18)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3,(H,19,20).
What are the key properties of 4-benzyl-N-octyl-1,3-thiazolidin-2-imine?
4-benzyl-N-octyl-1,3-thiazolidin-2-imine has a molecular weight of 304.50 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-octyl-1,3-thiazolidin-2-imine is sourced from PubChem (CID 136920389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).