(4-methanesulfonylphenyl)thiourea

• ChemBase ID: 117348
• Molecular Formular: C8H10N2O2S2
• Molecular Mass: 230.3072
• Monoisotopic Mass: 230.01836957
• SMILES: S(=O)(=O)(c1ccc(NC(=S)N)cc1)C
• Canonical SMILES: NC(=S)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H10N2O2S2/c1-14(11,12)7-4-2-6(3-5-7)10-8(9)13/h2-5H,1H3,(H3,9,10,13)
• InChIKey: GZVDZCUMARHBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonylphenyl)thiourea
• IUPAC Traditional name: 4-methanesulfonylphenylthiourea
• Synonyms: (4-Methanesulfonyl-phenyl)-thiourea

Database IDs

• MDL Number: MFCD10693660
• PubChem SID: 162102488
• PubChem CID: 3020120

CALCULATED PROPERTIES

• Acid pKa: 9.443386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6075415
• LogD (pH = 7.4): 0.60387206
• Log P: 0.60758877
• Molar Refractivity: 61.5922 cm^3
• Polarizability: 23.85526 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.323

Product Information

• Purity: 95+%