2-amino-5-phenylthiophene-3-carbohydrazide

• ChemBase ID: 234558
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: c1(c(sc(c1)c1ccccc1)N)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(sc1N)c1ccccc1
• InChI: InChI=1S/C11H11N3OS/c12-10-8(11(15)14-13)6-9(16-10)7-4-2-1-3-5-7/h1-6H,12-13H2,(H,14,15)
• InChIKey: KYCHQJZDQRLUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenylthiophene-3-carbohydrazide
• IUPAC Traditional name: 2-amino-5-phenylthiophene-3-carbohydrazide
• Synonyms: 2-amino-5-phenylthiophene-3-carbohydrazide

Database IDs

• CAS Number: 111849-29-7
• MDL Number: MFCD04110499
• PubChem SID: 164290468
• PubChem CID: 736657

CALCULATED PROPERTIES

• Acid pKa: 15.041091
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9380577
• LogD (pH = 7.4): 1.9388438
• Log P: 1.9388539
• Molar Refractivity: 65.5069 cm^3
• Polarizability: 25.32839 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%