(2,6-dimethylphenyl)thiourea

• ChemBase ID: 233225
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=S)(Nc1c(cccc1C)C)N
• Canonical SMILES: NC(=S)Nc1c(C)cccc1C
• InChI: InChI=1S/C9H12N2S/c1-6-4-3-5-7(2)8(6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: ASNKJUONFPQYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dimethylphenyl)thiourea
• IUPAC Traditional name: 2,6-dimethylphenylthiourea
• Synonyms: N-(2,6-Dimethylphenyl)thiourea; N-(3,5-Dimethylphenyl)thiourea; N-(2,6-dimethylphenyl)thiourea; N-(2,6-二甲基苯基)硫脲; N-(3,5-二甲基苯基)硫脲

Database IDs

• CAS Number: 97480-60-9; 6396-76-5
• EC Number: 229-005-8
• MDL Number: MFCD00041165; MFCD00041173
• Beilstein Number: 3540063; 2209836
• PubChem SID: 164289135
• PubChem CID: 853911

CALCULATED PROPERTIES

• Acid pKa: 9.560976
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7940872
• LogD (pH = 7.4): 2.791285
• Log P: 2.794123
• Molar Refractivity: 57.671 cm^3
• Polarizability: 21.430777 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 164°C; 173-175°C; ca 195°C dec.
• Hydrophobicity(logP): 0.623

Safety Information

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

Product Information

• Purity: 95%; 99%