(4-{[(methylcarbamothioyl)amino]carbamoyl}phenyl)boronic acid

• ChemBase ID: 87621
• Molecular Formular: C9H12BN3O3S
• Molecular Mass: 253.08588
• Monoisotopic Mass: 253.06924266
• SMILES: OB(c1ccc(cc1)C(=O)NNC(=S)NC)O
• Canonical SMILES: CNC(=S)NNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H12BN3O3S/c1-11-9(17)13-12-8(14)6-2-4-7(5-3-6)10(15)16/h2-5,15-16H,1H3,(H,12,14)(H2,11,13,17)
• InChIKey: CLSXNKYLPSMHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(methylcarbamothioyl)amino]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-[(methylcarbamothioyl)aminocarbamoyl]phenylboronic acid
• Synonyms: 2-(4-Boronobenzoyl-N-methylhydrazinecarbothioamide; 4-{[2-(Methylcarbamothioyl)hydrazino]carbonyl}benzeneboronic acid 98%; 4-[2-(Methylaminothiocarbonyl)hydrazinecarbonyl]phenylboronic acid; 4-[2-(Methylcarbamothioyl)hydrazinocarbonyl]benzeneboronic acid; 4-[2-(甲基硫代氨甲酰基)肼基羰基]苯硼酸

Database IDs

• CAS Number: 957060-78-5
• MDL Number: MFCD09027245
• PubChem SID: 162074661
• PubChem CID: 44119174

CALCULATED PROPERTIES

• Acid pKa: 8.578486
• H Acceptors: 3
• H Donor: 5
• LogD (pH = 5.5): 0.61933964
• LogD (pH = 7.4): 0.5919669
• Log P: 0.6197
• Molar Refractivity: 64.1121 cm^3
• Polarizability: 25.777779 Å^3
• Polar Surface Area: 93.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-171°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%