[3-(propan-2-yl)phenyl]thiourea

• ChemBase ID: 261820
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: C(=S)(Nc1cc(C(C)C)ccc1)N
• Canonical SMILES: NC(=S)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C10H14N2S/c1-7(2)8-4-3-5-9(6-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
• InChIKey: CJRMVACTTSWWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)phenyl]thiourea
• IUPAC Traditional name: 3-isopropylphenylthiourea
• Synonyms: [3-(propan-2-yl)phenyl]thiourea

Database IDs

• MDL Number: MFCD09702298
• PubChem SID: 164317730
• PubChem CID: 16228935

CALCULATED PROPERTIES

• Acid pKa: 9.538124
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.0122516
• LogD (pH = 7.4): 3.0092986
• Log P: 3.0122893
• Molar Refractivity: 61.7794 cm^3
• Polarizability: 23.354954 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.172

Product Information

• Purity: 95%