(3,5-dimethylphenyl)thiourea

• ChemBase ID: 52412
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N(C(=S)N)c1cc(cc(c1)C)C
• Canonical SMILES: NC(=S)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H12N2S/c1-6-3-7(2)5-8(4-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: XOAYHDJRYDSPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethylphenyl)thiourea
• IUPAC Traditional name: 3,5-dimethylphenylthiourea
• Synonyms: 1-(3,5-Dimethylphenyl)-2-thiourea; 3,5-Dimethylphenylthiourea; (3,5-Dimethylphenyl)thiourea; N-(3,5-dimethylphenyl)thiourea; 3,5-二甲基苯基硫脲

Database IDs

• CAS Number: 97480-60-9
• MDL Number: MFCD00041173
• PubChem SID: 162057175; 24884067
• PubChem CID: 736215

CALCULATED PROPERTIES

• Acid pKa: 9.491427
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.794081
• LogD (pH = 7.4): 2.7907941
• Log P: 2.794123
• Molar Refractivity: 57.671 cm^3
• Polarizability: 21.42963 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172 °C(lit.); 169-173°C; 171-173°C; 173 - 175°C
• Hydrophobicity(logP): 1.743

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3)2C6H3NHCSNH2

DETAILS

Sigma Aldrich - 654817

Packaging
1 g in glass bottle