(3-acetylphenyl)thiourea

• ChemBase ID: 52028
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: N(C(=S)N)c1cc(ccc1)C(=O)C
• Canonical SMILES: NC(=S)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H10N2OS/c1-6(12)7-3-2-4-8(5-7)11-9(10)13/h2-5H,1H3,(H3,10,11,13)
• InChIKey: NTHCFGIAOBBZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-acetylphenyl)thiourea
• IUPAC Traditional name: 3-acetylphenylthiourea
• Synonyms: 1-(3-Acetylphenyl)-2-thiourea; 3'-(Carbamothioylamino)acetophenone; 3-Acetylphenylthiourea

Database IDs

• CAS Number: 86801-04-9
• MDL Number: MFCD00041170
• PubChem SID: 162056791
• PubChem CID: 2735265

CALCULATED PROPERTIES

• Acid pKa: 9.423932
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3248783
• LogD (pH = 7.4): 1.3210416
• Log P: 1.3249278
• Molar Refractivity: 57.9914 cm^3
• Polarizability: 21.607489 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C; 165-167°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%