1-amino-3-(3-methoxypropyl)-1-methylthiourea

• ChemBase ID: 230793
• Molecular Formular: C6H15N3OS
• Molecular Mass: 177.2678
• Monoisotopic Mass: 177.09358312
• SMILES: C(=S)(N(N)C)NCCCOC
• Canonical SMILES: COCCCNC(=S)N(N)C
• InChI: InChI=1S/C6H15N3OS/c1-9(7)6(11)8-4-3-5-10-2/h3-5,7H2,1-2H3,(H,8,11)
• InChIKey: TWTPQAWRGJRCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(3-methoxypropyl)-1-methylthiourea
• IUPAC Traditional name: 1-amino-3-(3-methoxypropyl)-1-methylthiourea
• Synonyms: N-(3-methoxypropyl)-1-methylhydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03949051
• PubChem SID: 164286703
• PubChem CID: 2341189

CALCULATED PROPERTIES

• Acid pKa: 13.751033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.33560708
• LogD (pH = 7.4): -0.31043434
• Log P: -0.3101036
• Molar Refractivity: 51.3199 cm^3
• Polarizability: 19.61123 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.149

Product Information

• Purity: 95%