3-amino-1-(butan-2-yl)-3-methylthiourea

• ChemBase ID: 250262
• Molecular Formular: C6H15N3S
• Molecular Mass: 161.2684
• Monoisotopic Mass: 161.0986685
• SMILES: C(=S)(NC(CC)C)N(N)C
• Canonical SMILES: CCC(NC(=S)N(N)C)C
• InChI: InChI=1S/C6H15N3S/c1-4-5(2)8-6(10)9(3)7/h5H,4,7H2,1-3H3,(H,8,10)
• InChIKey: HZYGHGBVWWXVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(butan-2-yl)-3-methylthiourea
• IUPAC Traditional name: 3-amino-3-methyl-1-(sec-butyl)thiourea
• Synonyms: N-(sec-butyl)-1-methylhydrazinecarbothioamide

Database IDs

• MDL Number: MFCD07343885
• PubChem SID: 164306172
• PubChem CID: 16226736

CALCULATED PROPERTIES

• Acid pKa: 13.659942
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9473446
• LogD (pH = 7.4): 0.97248715
• Log P: 0.97281754
• Molar Refractivity: 49.1024 cm^3
• Polarizability: 18.92556 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.131

Product Information

• Purity: 95%