(4-methoxyphenyl)thiourea

• ChemBase ID: 52487
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: N(C(=S)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=S)N
• InChI: InChI=1S/C8H10N2OS/c1-11-7-4-2-6(3-5-7)10-8(9)12/h2-5H,1H3,(H3,9,10,12)
• InChIKey: SRYLJBWDZZMDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)thiourea
• IUPAC Traditional name: 4-methoxyphenylthiourea
• Synonyms: 1-(4-Methoxyphenyl)-2-thiourea; N-(4-methoxyphenyl)thiourea; N-(4-Methoxyphenyl)thiourea; (4-methoxyphenyl)thiourea; 1-(4-Methoxyphenyl)-2-thiourea; 1-(4-Methoxyphenyl)-2-thiourea 98%; 4-甲氧基苯硫脲; 对甲氧基苯基硫脲

Database IDs

• CAS Number: 2293-07-4
• EC Number: 218-931-8
• MDL Number: MFCD00004936
• Beilstein Number: 777238
• PubChem SID: 162057250
• PubChem CID: 667549

CALCULATED PROPERTIES

• Acid pKa: 9.5654
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6095735
• LogD (pH = 7.4): 1.6067996
• Log P: 1.609609
• Molar Refractivity: 54.0518 cm^3
• Polarizability: 20.390726 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C; 212°C (dec); ca 212°C dec.
• Hydrophobicity(logP): 0.848

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: YT6825000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• 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%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H10N2OS