[4-(propan-2-yloxy)phenyl]thiourea

• ChemBase ID: 268855
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: C(=S)(Nc1ccc(OC(C)C)cc1)N
• Canonical SMILES: CC(Oc1ccc(cc1)NC(=S)N)C
• InChI: InChI=1S/C10H14N2OS/c1-7(2)13-9-5-3-8(4-6-9)12-10(11)14/h3-7H,1-2H3,(H3,11,12,14)
• InChIKey: NFOHIBCWZCPLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yloxy)phenyl]thiourea
• IUPAC Traditional name: 4-isopropoxyphenylthiourea
• Synonyms: [4-(propan-2-yloxy)phenyl]thiourea

Database IDs

• MDL Number: MFCD11202364
• PubChem SID: 164324765
• PubChem CID: 20871585

CALCULATED PROPERTIES

• Acid pKa: 9.563838
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3829563
• LogD (pH = 7.4): 2.3801725
• Log P: 2.382992
• Molar Refractivity: 63.2192 cm^3
• Polarizability: 24.079205 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%