1-methyl-1-phenylthiourea

• ChemBase ID: 92665
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: N(c1ccccc1)(C)C(=S)N
• Canonical SMILES: CN(c1ccccc1)C(=S)N
• InChI: InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)
• InChIKey: MCWZNJNWGQPUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-phenylthiourea
• IUPAC Traditional name: urea,1-methyl-1-phenyl-2-thio
• Synonyms: 1-Methyl-1-phenyl-2-thiourea; N-Methyl-N-phenylthiourea; N-甲基-N-苯基硫脲

Database IDs

• CAS Number: 4104-75-0
• EC Number: 223-877-3
• MDL Number: MFCD00086629
• PubChem SID: 162079363
• PubChem CID: 723631

CALCULATED PROPERTIES

• Acid pKa: 13.8604355
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6313463
• LogD (pH = 7.4): 1.6313465
• Log P: 1.6313463
• Molar Refractivity: 50.7045 cm^3
• Polarizability: 19.743639 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 101-103°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 97%