(2-methoxyphenyl)thiourea

• ChemBase ID: 89944
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: N(c1ccccc1OC)C(=S)N
• Canonical SMILES: COc1ccccc1NC(=S)N
• InChI: InChI=1S/C8H10N2OS/c1-11-7-5-3-2-4-6(7)10-8(9)12/h2-5H,1H3,(H3,9,10,12)
• InChIKey: HXCHZMHFZXNFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyphenyl)thiourea
• IUPAC Traditional name: 2-methoxyphenylthiourea
• Synonyms: 1-(2-Methoxyphenyl)-2-thiourea; N-(2-Methoxyphenyl)thiourea; 1-(2-Methoxyphenyl)thiourea; N-(2-methoxyphenyl)thiourea; (2-methoxyphenyl)thiourea; 1-(2-甲氧苯基)-2-硫脲; 2-甲氧基苯基硫脲

Database IDs

• CAS Number: 1516-37-6
• MDL Number: MFCD00022162
• Beilstein Number: 778949
• PubChem SID: 162076799; 24862185
• PubChem CID: 722774

CALCULATED PROPERTIES

• Acid pKa: 11.061529
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6096078
• LogD (pH = 7.4): 1.6095192
• Log P: 1.609609
• Molar Refractivity: 54.0518 cm^3
• Polarizability: 20.392708 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156°C; 153 - 155°C; 155-157 °C(lit.)
• Hydrophobicity(logP): 0.848

Safety Information

• Storage Warning: Harmful/Toxic
• RTECS: YT6475000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 25
• Safety Statements: 36; 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H312-H332
• GHS Precautionary statements: P280; P280F-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%; 95%; 97%; 99%
• Linear Formula: CH3OC6H4NHCSNH2

DETAILS

Sigma Aldrich - 361321

Packaging
10 g in glass bottle