1,3-bis(4-methylphenyl)thiourea

• ChemBase ID: 52419
• Molecular Formular: C15H16N2S
• Molecular Mass: 256.36594
• Monoisotopic Mass: 256.10341952
• SMILES: N(C(=S)Nc1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: S=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)
• InChIKey: ULNVBRUIKLYGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-methylphenyl)thiourea
• IUPAC Traditional name: 1,3-di-p-tolyl-2-thiourea
• Synonyms: 4,4′-Dimethylthiocarbanilide; 1,3-Di-p-tolyl-2-thiourea; N,N'-Di(p-tolyl)-2-thiourea; 1,3-bis(4-methylphenyl)thiourea; 4,4'-二甲基对二苯硫脲; 1,3-二对甲苯基-2-硫脲

Database IDs

• CAS Number: 621-01-2
• EC Number: 210-665-0
• MDL Number: MFCD00008541
• PubChem SID: 162057182; 24847993
• PubChem CID: 688021

CALCULATED PROPERTIES

• Acid pKa: 8.10036
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 5.0343328
• LogD (pH = 7.4): 4.957664
• Log P: 5.0353675
• Molar Refractivity: 84.1261 cm^3
• Polarizability: 31.06419 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C; 182-184 °C(lit.); 182-184°C
• Hydrophobicity(logP): 3.168

Safety Information

• Storage Warning: IRRITANT
• RTECS: FE0875000
• German water hazard class: 3
• TSCA Listed: false

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: CH3C6H4NHCSNHC6H4CH3

DETAILS

Sigma Aldrich - 131091

Packaging
5 g in glass bottle