(2,5-dimethoxyphenyl)thiourea

• ChemBase ID: 269101
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: C(=S)(Nc1cc(ccc1OC)OC)N
• Canonical SMILES: COc1ccc(c(c1)NC(=S)N)OC
• InChI: InChI=1S/C9H12N2O2S/c1-12-6-3-4-8(13-2)7(5-6)11-9(10)14/h3-5H,1-2H3,(H3,10,11,14)
• InChIKey: ZLGQKHQZDDTIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethoxyphenyl)thiourea
• IUPAC Traditional name: 2,5-dimethoxyphenylthiourea
• Synonyms: (2,5-dimethoxyphenyl)thiourea; N-(2,5-Dimethoxyphenyl)thiourea; N-(2,5-二甲氧基苯基)硫脲

Database IDs

• CAS Number: 67617-98-5
• MDL Number: MFCD00022163
• Beilstein Number: 2727068
• PubChem SID: 164325011
• PubChem CID: 2758483

CALCULATED PROPERTIES

• Acid pKa: 10.939131
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4519362
• LogD (pH = 7.4): 1.4518187
• Log P: 1.4519377
• Molar Refractivity: 60.515 cm^3
• Polarizability: 22.906439 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 162-165°C
• Hydrophobicity(logP): 0.882

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-P309-P310

Product Information

• Purity: 95%; 99%