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

• ChemBase ID: 74607
• Molecular Formular: C9H7BrN4OS
• Molecular Mass: 299.14708
• Monoisotopic Mass: 297.95239386
• SMILES: N1C(=O)/C(=N/NC(=S)N)/c2c1ccc(c2)Br
• Canonical SMILES: NC(=S)N/N=C\1/C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C9H7BrN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3H,(H3,11,14,16)(H,12,13,15)
• InChIKey: BWOCZUHJZYNGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene)amino]thiourea
• IUPAC Traditional name: (5-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene)aminothiourea
• Synonyms: 5-bromoisatin, 3-thiosemicarbazide

Database IDs

• MDL Number: MFCD00171121
• PubChem SID: 162039526
• PubChem CID: 5395626

CALCULATED PROPERTIES

• Acid pKa: 9.893562
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6998123
• LogD (pH = 7.4): 1.6985309
• Log P: 1.6998324
• Molar Refractivity: 69.6884 cm^3
• Polarizability: 25.606098 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true