(2,4-dimethoxyphenyl)thiourea

• ChemBase ID: 52105
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: N(C(=S)N)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=S)N
• InChI: InChI=1S/C9H12N2O2S/c1-12-6-3-4-7(11-9(10)14)8(5-6)13-2/h3-5H,1-2H3,(H3,10,11,14)
• InChIKey: ABBNWHMKEWXTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethoxyphenyl)thiourea
• IUPAC Traditional name: 2,4-dimethoxyphenylthiourea
• Synonyms: 1-(2,4-Dimethoxyphenyl)-2-thiourea; N-(2,4-dimethoxyphenyl)thiourea; N-(2,4-Dimethoxyphenyl)thiourea; N-(2,4-二甲氧基苯基)硫脲

Database IDs

• CAS Number: 35696-77-6
• MDL Number: MFCD00041158
• Beilstein Number: 2109660
• PubChem SID: 162056868
• PubChem CID: 2758482

CALCULATED PROPERTIES

• Acid pKa: 11.022366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4519365
• LogD (pH = 7.4): 1.4518394
• Log P: 1.4519377
• Molar Refractivity: 60.515 cm^3
• Polarizability: 22.90669 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C; 190-192°C; 199-201°C
• Partition Coefficient: 1.072
• Hydrophobicity(logP): 0.882

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-P309-P310

Product Information

• Purity: 95%; 95+%; 99%