1-benzoyl-3-(3,5-dimethylphenyl)thiourea

• ChemBase ID: 77578
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: N(C(=S)Nc1cc(cc(c1)C)C)C(=O)c1ccccc1
• Canonical SMILES: S=C(NC(=O)c1ccccc1)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H16N2OS/c1-11-8-12(2)10-14(9-11)17-16(20)18-15(19)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,18,19,20)
• InChIKey: YAEFVXZQXWJXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-(3,5-dimethylphenyl)thiourea
• IUPAC Traditional name: 1-benzoyl-3-(3,5-dimethylphenyl)thiourea
• Synonyms: 1-Benzoyl-3-(3,5-dimethylphenyl)thiourea

Database IDs

• MDL Number: MFCD02631870
• PubChem SID: 162042450
• PubChem CID: 884617

CALCULATED PROPERTIES

• Acid pKa: 5.4900556
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.350857
• LogD (pH = 7.4): 3.424672
• Log P: 4.6369057
• Molar Refractivity: 87.9074 cm^3
• Polarizability: 32.71603 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: Irritant