1,3-bis(2-methylphenyl)thiourea

• ChemBase ID: 52418
• Molecular Formular: C15H16N2S
• Molecular Mass: 256.36594
• Monoisotopic Mass: 256.10341952
• SMILES: N(C(=S)Nc1c(cccc1)C)c1c(cccc1)C
• Canonical SMILES: S=C(Nc1ccccc1C)Nc1ccccc1C
• InChI: InChI=1S/C15H16N2S/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18)
• InChIKey: KWPNNZKRAQDVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-methylphenyl)thiourea
• IUPAC Traditional name: 1,3-bis(2-methylphenyl)thiourea
• Synonyms: N,N'-Di(o-tolyl)-2-thiourea; 1,3-DI-o-TOLYL-2-THIOUREA; N,N'-Bis(2-Methylphenyl)thiourea; N,N'-Di-o-tolylthiourea; 1,3-Di-o-tolyl-2-thiourea; N,N'-二邻甲苯基硫脲; 1,3-二邻甲苯基-2-硫脲

Database IDs

• CAS Number: 137-97-3
• EC Number: 205-309-6
• MDL Number: MFCD00025922
• Beilstein Number: 2125770
• PubChem SID: 24848804; 162057181
• PubChem CID: 688028

CALCULATED PROPERTIES

• Acid pKa: 8.077438
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 5.0342765
• LogD (pH = 7.4): 4.95369
• Log P: 5.0353675
• Molar Refractivity: 84.1261 cm^3
• Polarizability: 31.066185 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152°C; 153-155°C; 157-159 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: FE0700000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38-50/53
• Safety Statements: 26-45-60-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338-P501

Pharmacology Properties

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

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C6H4NHCSNHC6H4CH3

DETAILS

MP Biomedicals - 05210424

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 147109

Packaging
5, 25 g in glass bottle