3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine

C14H20N2S — CID 176887630

IUPAC3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine
SMILES[H]/N=C1\SCCN1c1cc(C)ccc1C(C)CC
InChIInChI=1S/C14H20N2S/c1-4-11(3)12-6-5-10(2)9-13(12)16-7-8-17-14(16)15/h5-6,9,11,15H,4,7-8H2,1-3H3/b15-14-
InChIKeyQOXYGNJRPHBWIG-PFONDFGASA-N
MW248.39 g/mol
LogP4.00
Rot. Bonds3

About 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine

3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine (PubChem CID 176887630) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine
PubChem CID176887630
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine
SMILES[H]/N=C1\SCCN1c1cc(C)ccc1C(C)CC
InChIInChI=1S/C14H20N2S/c1-4-11(3)12-6-5-10(2)9-13(12)16-7-8-17-14(16)15/h5-6,9,11,15H,4,7-8H2,1-3H3/b15-14-
InChIKeyQOXYGNJRPHBWIG-PFONDFGASA-N
XLogP4.00
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine?
The IUPAC name of 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine (CID 176887630) is 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine is [H]/N=C1\SCCN1c1cc(C)ccc1C(C)CC.
What is the InChIKey of 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine?
The InChIKey is QOXYGNJRPHBWIG-PFONDFGASA-N. The full InChI is InChI=1S/C14H20N2S/c1-4-11(3)12-6-5-10(2)9-13(12)16-7-8-17-14(16)15/h5-6,9,11,15H,4,7-8H2,1-3H3/b15-14-.
What are the key properties of 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine?
3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine has a molecular weight of 248.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butan-2-yl-5-methylphenyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 176887630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).