[(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)amino]thiourea

• ChemBase ID: 74639
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: N1C(=O)/C(=N/NC(=S)N)/c2c1c(cc(c2)C)C
• Canonical SMILES: NC(=S)N/N=C\1/C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C11H12N4OS/c1-5-3-6(2)8-7(4-5)9(10(16)13-8)14-15-11(12)17/h3-4H,1-2H3,(H3,12,15,17)(H,13,14,16)
• InChIKey: CGOGBICOUNQHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)amino]thiourea
• IUPAC Traditional name: (5,7-dimethyl-2-oxo-1H-indol-3-ylidene)aminothiourea
• Synonyms: 5,7-dimethylisatin, 3-thiosemicarbazone

Database IDs

• MDL Number: MFCD00955440
• PubChem SID: 162039558
• PubChem CID: 5414139

CALCULATED PROPERTIES

• Acid pKa: 10.149313
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9579098
• LogD (pH = 7.4): 1.957209
• Log P: 1.9579226
• Molar Refractivity: 72.148 cm^3
• Polarizability: 26.272158 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true