(3Z)-3-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]-2,3-dihydro-1H-indole-2-thione

• ChemBase ID: 40841
• Molecular Formular: C14H8Cl3N3S
• Molecular Mass: 356.65742
• Monoisotopic Mass: 354.95045131
• SMILES: C\1(=N/Nc2c(cc(cc2Cl)Cl)Cl)/C(=S)Nc2c1cccc2
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)N/N=C/1\C(=S)Nc2c1cccc2
• InChI: InChI=1S/C14H8Cl3N3S/c15-7-5-9(16)13(10(17)6-7)20-19-12-8-3-1-2-4-11(8)18-14(12)21/h1-6,20H,(H,18,19,21)
• InChIKey: VCFFWDCPBXQFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]-2,3-dihydro-1H-indole-2-thione
• IUPAC Traditional name: (3Z)-3-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]-1H-indole-2-thione
• Synonyms: 2-Thioxo-1,2-dihydro-3H-indol-3-one N-(2,4,6-trichlorophenyl)hydrazone

Database IDs

• MDL Number: MFCD06200943
• PubChem SID: 162045604
• PubChem CID: 5706812

CALCULATED PROPERTIES

• Acid pKa: 8.272166
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7676187
• LogD (pH = 7.4): 5.716584
• Log P: 5.7684116
• Molar Refractivity: 94.618 cm^3
• Polarizability: 34.93885 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 254 - 255 °C; 254-255°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%