benzoylthiourea

• ChemBase ID: 89355
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: N(C(=S)N)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(=S)N
• InChI: InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
• InChIKey: DQMWMUMCNOJLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoylthiourea
• IUPAC Traditional name: benzoylthiourea
• Synonyms: 1-Benzoylthiourea; N-(Carbamothioyl)benzamide; N-Benzoylthiourea; N-苯甲酰硫脲

Database IDs

• CAS Number: 614-23-3
• MDL Number: MFCD00041191
• Beilstein Number: 1942772
• PubChem SID: 162076235
• PubChem CID: 2735473

CALCULATED PROPERTIES

• Acid pKa: 12.145929
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3688185
• LogD (pH = 7.4): 1.3688253
• Log P: 1.3688185
• Molar Refractivity: 51.3699 cm^3
• Polarizability: 19.57256 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C; 174-176°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: YS1450000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F-P308+P313-P330-P501A

Product Information

• Purity: 98%