1-amino-3-butyl-1-methylthiourea

• ChemBase ID: 230933
• Molecular Formular: C6H15N3S
• Molecular Mass: 161.2684
• Monoisotopic Mass: 161.0986685
• SMILES: C(=S)(N(N)C)NCCCC
• Canonical SMILES: CCCCNC(=S)N(N)C
• InChI: InChI=1S/C6H15N3S/c1-3-4-5-8-6(10)9(2)7/h3-5,7H2,1-2H3,(H,8,10)
• InChIKey: UCHWVZFMSFKPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-butyl-1-methylthiourea
• IUPAC Traditional name: 1-amino-3-butyl-1-methylthiourea
• Synonyms: N-butyl-1-methylhydrazinecarbothioamide

Database IDs

• CAS Number: 21198-52-7
• MDL Number: MFCD03951059
• PubChem SID: 164286843
• PubChem CID: 2375050

CALCULATED PROPERTIES

• Acid pKa: 13.753135
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9753073
• LogD (pH = 7.4): 1.0004804
• Log P: 1.0008112
• Molar Refractivity: 49.2846 cm^3
• Polarizability: 18.925488 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%