1-benzyl-3,3-dimethylthiourea

• ChemBase ID: 255879
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: C(=S)(NCc1ccccc1)N(C)C
• Canonical SMILES: CN(C(=S)NCc1ccccc1)C
• InChI: InChI=1S/C10H14N2S/c1-12(2)10(13)11-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13)
• InChIKey: XZGRYNLIECOIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00087259
• PubChem SID: 164311789
• PubChem CID: 855080

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%