3-methyl-1-{[4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}thiourea

• ChemBase ID: 154580
• Molecular Formular: C8H12N4OS2
• Molecular Mass: 244.33708
• Monoisotopic Mass: 244.04525302
• SMILES: CNC(=S)N/N=C/1\N(C(=O)CS1)CC=C
• Canonical SMILES: CNC(=S)N/N=C\1/SCC(=O)N1CC=C
• InChI: InChI=1S/C8H12N4OS2/c1-3-4-12-6(13)5-15-8(12)11-10-7(14)9-2/h3H,1,4-5H2,2H3,(H2,9,10,14)
• InChIKey: DDYJDIHOSRTMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{[4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}thiourea
• IUPAC Traditional name: 3-methyl-1-{[4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}thiourea
• Synonyms: 1-[3-Allyl-4-oxo-thiazolidine-2-ylidene]-4-methyl-thiosemicarbazone; N-Methyl-2-[4-oxo-3-(2-propen-1-yl)-2-thiazolidinylidene]-hydrazinecarbothioamide; CGP 52608

Database IDs

• CAS Number: 87958-67-6
• MDL Number: MFCD00942304
• PubChem SID: 162248718
• PubChem CID: 6509863

CALCULATED PROPERTIES

• Acid pKa: 9.602087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.88033915
• LogD (pH = 7.4): 0.87766576
• Log P: 0.8803739
• Molar Refractivity: 66.0863 cm^3
• Polarizability: 25.250866 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >30 mg/mL; H2O: insoluble
• Apperance: solid

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C8H12N4OS2

DETAILS

Sigma Aldrich - C5749

Biochem/physiol Actions
CGP 52608 is a specific activator of retinoic acid receptor-related orphan receptor α (RORA).