(2,4,6-trimethylphenyl)thiourea

• ChemBase ID: 52563
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: N(C(=S)N)c1c(cc(cc1C)C)C
• Canonical SMILES: NC(=S)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H14N2S/c1-6-4-7(2)9(8(3)5-6)12-10(11)13/h4-5H,1-3H3,(H3,11,12,13)
• InChIKey: LBUGQLLKHAHCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethylphenyl)thiourea
• IUPAC Traditional name: 2,4,6-trimethylphenylthiourea
• Synonyms: 1-(2,4,6-Trimethylphenyl)-2-thiourea; N-Mesitylthiourea; N-(2,4,6-Trimethylphenyl)thiourea; N-mesitylthiourea; N-(2,4,6-三甲苯)硫脲

Database IDs

• CAS Number: 91059-97-1
• MDL Number: MFCD00051488
• Beilstein Number: 2642667
• PubChem SID: 162057326
• PubChem CID: 2731118

CALCULATED PROPERTIES

• Acid pKa: 9.57633
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.30751
• LogD (pH = 7.4): 3.3048046
• Log P: 3.3075445
• Molar Refractivity: 62.7122 cm^3
• Polarizability: 23.19658 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-231°C; 230-231°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: 99%