(3,4-dimethylphenyl)thiourea

• ChemBase ID: 232834
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=S)(Nc1cc(c(cc1)C)C)N
• Canonical SMILES: NC(=S)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H12N2S/c1-6-3-4-8(5-7(6)2)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: SVVAZPFKTDKAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)thiourea
• IUPAC Traditional name: 3,4-dimethylphenylthiourea
• Synonyms: N-(3,4-dimethylphenyl)thiourea

Database IDs

• CAS Number: 16738-18-4
• MDL Number: MFCD00060452
• PubChem SID: 164288744
• PubChem CID: 854809

CALCULATED PROPERTIES

• Acid pKa: 9.562437
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7940872
• LogD (pH = 7.4): 2.7912943
• Log P: 2.794123
• Molar Refractivity: 57.671 cm^3
• Polarizability: 21.429134 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%