{[(3Z)-5-ethyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea

• ChemBase ID: 56116
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: N1c2ccc(cc2/C(=N/NC(=S)N)/C1=O)CC
• Canonical SMILES: CCc1cc2/C(=N/NC(=S)N)/C(=O)Nc2cc1
• InChI: InChI=1S/C11H12N4OS/c1-2-6-3-4-8-7(5-6)9(10(16)13-8)14-15-11(12)17/h3-5H,2H2,1H3,(H3,12,15,17)(H,13,14,16)
• InChIKey: NHJSGBMZQDSAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3Z)-5-ethyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea
• IUPAC Traditional name: [(3Z)-5-ethyl-2-oxo-1H-indol-3-ylidene]aminothiourea
• Synonyms: (3Z)-5-Ethyl-1H-indole-2,3-dione 3-thiosemicarbazone

Database IDs

• MDL Number: MFCD01132212
• PubChem SID: 162060879
• PubChem CID: 5425563

CALCULATED PROPERTIES

• Acid pKa: 10.057998
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8890549
• LogD (pH = 7.4): 1.8881847
• Log P: 1.8890698
• Molar Refractivity: 71.7078 cm^3
• Polarizability: 26.347158 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false