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

• ChemBase ID: 230527
• Molecular Formular: C10H15N3S
• Molecular Mass: 209.3112
• Monoisotopic Mass: 209.0986685
• SMILES: C(=S)(Nc1ccc(cc1)C(C)C)NN
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H15N3S/c1-7(2)8-3-5-9(6-4-8)12-10(14)13-11/h3-7H,11H2,1-2H3,(H2,12,13,14)
• InChIKey: DIUUHEFJHZFQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(propan-2-yl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-(4-isopropylphenyl)thiourea
• Synonyms: N-(4-isopropylphenyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD00114607
• PubChem SID: 164286437
• PubChem CID: 1241611

CALCULATED PROPERTIES

• Acid pKa: 9.562663
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.7094507
• LogD (pH = 7.4): 2.7129061
• Log P: 2.7158136
• Molar Refractivity: 66.2635 cm^3
• Polarizability: 24.773825 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%