benzylthiourea

• ChemBase ID: 52046
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: N(C(=S)N)Cc1ccccc1
• Canonical SMILES: NC(=S)NCc1ccccc1
• InChI: InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
• InChIKey: UCGFRIAOVLXVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzylthiourea
• IUPAC Traditional name: benzylthiourea
• Synonyms: 1-Benzyl-2-thiourea; N-Benzylthiourea; N-benzylthiourea; 苄基硫脲

Database IDs

• CAS Number: 621-83-0
• EC Number: 210-709-9
• MDL Number: MFCD00041370
• Beilstein Number: 972372
• PubChem SID: 162056809
• PubChem CID: 737375

CALCULATED PROPERTIES

• Acid pKa: 14.675466
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.4741849
• LogD (pH = 7.4): 1.4741849
• Log P: 1.4741849
• Molar Refractivity: 50.6428 cm^3
• Polarizability: 19.745396 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148°C; 162-166°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P301+P310-P330-P501A

Product Information

• Purity: 97%; 98%