3-amino-3-methyl-1-(2-methylpropyl)thiourea

• ChemBase ID: 250263
• Molecular Formular: C6H15N3S
• Molecular Mass: 161.2684
• Monoisotopic Mass: 161.0986685
• SMILES: C(=S)(NCC(C)C)N(N)C
• Canonical SMILES: CC(CNC(=S)N(N)C)C
• InChI: InChI=1S/C6H15N3S/c1-5(2)4-8-6(10)9(3)7/h5H,4,7H2,1-3H3,(H,8,10)
• InChIKey: XQNNBWZUXXCKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-methyl-1-(2-methylpropyl)thiourea
• IUPAC Traditional name: 3-amino-3-methyl-1-(2-methylpropyl)thiourea
• Synonyms: N-isobutyl-1-methylhydrazinecarbothioamide

Database IDs

• MDL Number: MFCD07343836
• PubChem SID: 164306173
• PubChem CID: 7130862

CALCULATED PROPERTIES

• Acid pKa: 13.74681
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.89571303
• LogD (pH = 7.4): 0.9208846
• Log P: 0.92121536
• Molar Refractivity: 49.1552 cm^3
• Polarizability: 18.925491 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 269°C
• Hydrophobicity(logP): 1.221

Product Information

• Purity: 95%