(4-acetylphenyl)thiourea

• ChemBase ID: 52246
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: N(C(=S)N)c1ccc(cc1)C(=O)C
• Canonical SMILES: NC(=S)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H10N2OS/c1-6(12)7-2-4-8(5-3-7)11-9(10)13/h2-5H,1H3,(H3,10,11,13)
• InChIKey: VVIUKYOXYSWCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-acetylphenyl)thiourea
• IUPAC Traditional name: 4-acetylphenylthiourea
• Synonyms: N-(4-Acetylphenyl)thiourea; 1-(4-Acetylphenyl)-2-thiourea; N-(4-乙酰基苯)硫脲

Database IDs

• CAS Number: 71680-92-7
• MDL Number: MFCD00041188
• Beilstein Number: 2804788
• PubChem SID: 162057009
• PubChem CID: 2735266

CALCULATED PROPERTIES

• Acid pKa: 9.517629
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3248881
• LogD (pH = 7.4): 1.321793
• Log P: 1.3249278
• Molar Refractivity: 57.9914 cm^3
• Polarizability: 21.607252 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215°C; 215°C (dec); ca 215°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 98%