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

• ChemBase ID: 126478
• Molecular Formular: C8H12N4OS2
• Molecular Mass: 244.33708
• Monoisotopic Mass: 244.04525302
• SMILES: S=C(N/N=C/1\SCC(=O)N1CC=C)NC
• 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)/b11-8-
• InChIKey: DDYJDIHOSRTMSE-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{[(2Z)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}thiourea
• IUPAC Traditional name: 3-methyl-1-{[(2Z)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}thiourea
• Synonyms: CGP 52608

Database IDs

• CAS Number: 87958-67-6
• PubChem SID: 162220811
• PubChem CID: 6509863; 5487510
• Chemspider ID: 4589397
• Wikipedia Title: CGP_52608

CALCULATED PROPERTIES

• Acid pKa: 9.596384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8803292
• LogD (pH = 7.4): 0.8776203
• 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