(4-methylphenyl)thiourea

• ChemBase ID: 52158
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: N(C(=S)N)c1ccc(cc1)C
• Canonical SMILES: NC(=S)Nc1ccc(cc1)C
• InChI: InChI=1S/C8H10N2S/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: VXLFMCZPFIKKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)thiourea
• IUPAC Traditional name: urea, 2-thio-1-p-tolyl-
• Synonyms: 1-(4-Methylphenyl)-2-thiourea; p-Tolylthiourea; 1-(4-Methylphenyl)thiourea 97%; p-TOLYLTHIOUREA; N-(4-Methylphenyl)thiourea; N-(p-Tolyl)thiourea; N-(4-methylphenyl)thiourea; N-(对甲苯基)硫脲

Database IDs

• CAS Number: 622-52-6
• EC Number: 210-740-8
• MDL Number: MFCD00041190
• Beilstein Number: 2086619
• PubChem SID: 162056921
• PubChem CID: 722833

CALCULATED PROPERTIES

• Acid pKa: 9.635433
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.2806714
• LogD (pH = 7.4): 2.2783093
• Log P: 2.2807016
• Molar Refractivity: 52.6298 cm^3
• Polarizability: 19.66302 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186°C; 182-186°C; 188 - 190°C; 191-192°C (dec)
• Hydrophobicity(logP): 1.244

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: YU3325000
• 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: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05219048

MP Biomedicals Rare Chemical collection