3-amino-1-[4-(propan-2-yloxy)phenyl]thiourea

• ChemBase ID: 268851
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: C(=S)(Nc1ccc(OC(C)C)cc1)NN
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C10H15N3OS/c1-7(2)14-9-5-3-8(4-6-9)12-10(15)13-11/h3-7H,11H2,1-2H3,(H2,12,13,15)
• InChIKey: QZCWYZZZDMZFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(propan-2-yloxy)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-(4-isopropoxyphenyl)thiourea
• Synonyms: 3-amino-1-[4-(propan-2-yloxy)phenyl]thiourea

Database IDs

• MDL Number: MFCD11192533
• PubChem SID: 164324761
• PubChem CID: 28969949

CALCULATED PROPERTIES

• Acid pKa: 9.505292
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.0801482
• LogD (pH = 7.4): 2.083211
• Log P: 2.0865161
• Molar Refractivity: 67.7033 cm^3
• Polarizability: 25.505209 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.016

Product Information

• Purity: 95%