(2,3-dimethylphenyl)thiourea

• ChemBase ID: 52411
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N(C(=S)N)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(NC(=S)N)cccc1C
• InChI: InChI=1S/C9H12N2S/c1-6-4-3-5-8(7(6)2)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: VDTKXIMDQWHJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55752-58-4
• MDL Number: MFCD00041163
• Beilstein Number: 3249041
• PubChem SID: 162057174
• PubChem CID: 4036942

CALCULATED PROPERTIES

• Acid pKa: 9.525536
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.794084
• LogD (pH = 7.4): 2.7910445
• Log P: 2.794123
• Molar Refractivity: 57.671 cm^3
• Polarizability: 21.430084 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C; 202-204°C(dec); 202-204°C
• Hydrophobicity(logP): 1.133

Safety Information

• Storage Warning: IRRITANT
• 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: P280F-P301+P310-P330-P501A

Product Information

• Purity: 95%; 98+%