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

• ChemBase ID: 40106
• Molecular Formular: C9H8N4OS
• Molecular Mass: 220.25102
• Monoisotopic Mass: 220.0418819
• SMILES: C\1(=N/NC(=S)N)/C(=O)Nc2c1cccc2
• Canonical SMILES: NC(=S)N/N=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4H,(H3,10,13,15)(H,11,12,14)
• InChIKey: SLEMRAMJSGBARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea
• IUPAC Traditional name: [(3Z)-2-oxo-1H-indol-3-ylidene]aminothiourea
• Synonyms: 2-(2-Oxo-1,2-dihydro-3H-indol-3-yliden)-1-hydrazinecarbothioamide

Database IDs

• CAS Number: 487-16-1,1165809-20-0; 487-16-1
• MDL Number: MFCD00043581
• PubChem SID: 162044869
• PubChem CID: 5354107

CALCULATED PROPERTIES

• Acid pKa: 9.919601
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.93106055
• LogD (pH = 7.4): 0.9298551
• Log P: 0.93107975
• Molar Refractivity: 62.0656 cm^3
• Polarizability: 22.746767 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254 °C; 252-254°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%