3-iodo-N'-(2,2,2-trichloroethylidene)thiophene-2-carbohydrazide

• ChemBase ID: 81619
• Molecular Formular: C7H4Cl3IN2OS
• Molecular Mass: 397.44793
• Monoisotopic Mass: 395.8154648
• SMILES: s1c(c(cc1)I)C(=O)N/N=C/C(Cl)(Cl)Cl
• Canonical SMILES: O=C(c1sccc1I)N/N=C/C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H4Cl3IN2OS/c8-7(9,10)3-12-13-6(14)5-4(11)1-2-15-5/h1-3H,(H,13,14)
• InChIKey: DFMJWJQCQLWDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-N'-(2,2,2-trichloroethylidene)thiophene-2-carbohydrazide
• IUPAC Traditional name: 3-iodo-N'-(2,2,2-trichloroethylidene)thiophene-2-carbohydrazide
• Synonyms: N'2-(2,2,2-trichloroethylidene)-3-iodothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD00728648
• PubChem SID: 162068738
• PubChem CID: 9582179

CALCULATED PROPERTIES

• Acid pKa: 9.524121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4896026
• LogD (pH = 7.4): 3.4867597
• Log P: 3.4896388
• Molar Refractivity: 73.0788 cm^3
• Polarizability: 27.58606 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true