(2,4-dimethylphenyl)thiourea

• ChemBase ID: 254157
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=S)(Nc1c(cc(cc1)C)C)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1C)C
• InChI: InChI=1S/C9H12N2S/c1-6-3-4-8(7(2)5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: KAGLPYRXTCQWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethylphenyl)thiourea
• IUPAC Traditional name: 2,4-dimethylphenylthiourea
• Synonyms: N-(2,4-Dimethylphenyl)thiourea; (2,4-dimethylphenyl)thiourea; N-(2,4-二甲基苯基)硫脲

Database IDs

• CAS Number: 16738-20-8
• MDL Number: MFCD00041164
• Beilstein Number: 2639862
• PubChem SID: 164310067
• PubChem CID: 2798617

CALCULATED PROPERTIES

• Acid pKa: 9.602169
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7940905
• LogD (pH = 7.4): 2.7915409
• Log P: 2.794123
• Molar Refractivity: 57.671 cm^3
• Polarizability: 21.4298 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-180°C
• Hydrophobicity(logP): 1.183

Safety Information

• RTECS: YU3675000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300
• GHS Precautionary statements: P280F-P301+P310-P330-P501A

Product Information

• Purity: 95%; 98%