(2,5-dimethylphenyl)thiourea

• ChemBase ID: 232157
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=S)(Nc1c(ccc(c1)C)C)N
• Canonical SMILES: Cc1ccc(cc1NC(=S)N)C
• InChI: InChI=1S/C9H12N2S/c1-6-3-4-7(2)8(5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: VSUIANYSDDKYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylphenyl)thiourea
• IUPAC Traditional name: 2,5-dimethylphenylthiourea
• Synonyms: (2,5-Dimethyl-phenyl)-thiourea; 1-(2,5-dimethylphenyl)thiourea

Database IDs

• CAS Number: 16738-19-5
• MDL Number: MFCD00041372
• PubChem SID: 164288067
• PubChem CID: 819791

CALCULATED PROPERTIES

• Acid pKa: 9.524273
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.794084
• LogD (pH = 7.4): 2.7910357
• Log P: 2.794123
• Molar Refractivity: 57.671 cm^3
• Polarizability: 21.429838 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%; 97%