3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one

C13H16N2OS — CID 24956670

IUPAC3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1C(=O)CS/C1=N\C(C)C
InChIInChI=1S/C13H16N2OS/c1-9(2)14-13-15(12(16)8-17-13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3/b14-13-
InChIKeyAUMLCWGHDDYHMK-YPKPFQOOSA-N
MW248.35 g/mol
LogP2.84
Rot. Bonds2

About 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one

3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 24956670) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
PubChem CID24956670
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1C(=O)CS/C1=N\C(C)C
InChIInChI=1S/C13H16N2OS/c1-9(2)14-13-15(12(16)8-17-13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3/b14-13-
InChIKeyAUMLCWGHDDYHMK-YPKPFQOOSA-N
XLogP2.84
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 24956670) is 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one is Cc1ccccc1N1C(=O)CS/C1=N\C(C)C.
What is the InChIKey of 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is AUMLCWGHDDYHMK-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9(2)14-13-15(12(16)8-17-13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3/b14-13-.
What are the key properties of 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?
3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 248.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 24956670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).