(2-methoxy-5-methylphenyl)thiourea

• ChemBase ID: 52482
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: N(C(=S)N)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=S)N)C
• InChI: InChI=1S/C9H12N2OS/c1-6-3-4-8(12-2)7(5-6)11-9(10)13/h3-5H,1-2H3,(H3,10,11,13)
• InChIKey: IPKUQBKZOAIUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-5-methylphenyl)thiourea
• IUPAC Traditional name: 2-methoxy-5-methylphenylthiourea
• Synonyms: 1-(2-Methoxy-5-methylphenyl)-2-thiourea; N-(2-Methoxy-5-methylphenyl)thiourea; N-(2-甲氧基-5-甲基苯基)硫脲

Database IDs

• CAS Number: 88686-29-7
• MDL Number: MFCD00041174
• Beilstein Number: 2722947
• PubChem SID: 162057245
• PubChem CID: 736212

CALCULATED PROPERTIES

• Acid pKa: 11.022434
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1230292
• LogD (pH = 7.4): 2.1229322
• Log P: 2.1230304
• Molar Refractivity: 59.093 cm^3
• Polarizability: 22.157928 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 127-130°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%