1-benzyl-3,3-dimethylthiourea hydroiodide

• ChemBase ID: 250973
• Molecular Formular: C10H15IN2S
• Molecular Mass: 322.20897
• Monoisotopic Mass: 322.00006749
• SMILES: C(=S)(NCc1ccccc1)N(C)C.I
• Canonical SMILES: CN(C(=S)NCc1ccccc1)C.I
• InChI: InChI=1S/C10H14N2S.HI/c1-12(2)10(13)11-8-9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3,(H,11,13);1H
• InChIKey: YDJCBKRMYJFTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,3-dimethylthiourea hydroiodide
• IUPAC Traditional name: 1-benzyl-3,3-dimethylthiourea hydroiodide
• Synonyms: 1-benzyl-3,3-dimethylthiourea hydroiodide

Database IDs

• MDL Number: MFCD13368184
• PubChem SID: 164306883
• PubChem CID: 47002113

CALCULATED PROPERTIES

• Acid pKa: 14.288893
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9215368
• LogD (pH = 7.4): 1.9215368
• Log P: 1.921537
• Molar Refractivity: 60.4362 cm^3
• Polarizability: 23.439848 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.586

Product Information

• Purity: 95%