(1-methoxypropan-2-yl)thiourea

• ChemBase ID: 231602
• Molecular Formular: C5H12N2OS
• Molecular Mass: 148.22658
• Monoisotopic Mass: 148.06703401
• SMILES: C(=S)(NC(COC)C)N
• Canonical SMILES: CC(NC(=S)N)COC
• InChI: InChI=1S/C5H12N2OS/c1-4(3-8-2)7-5(6)9/h4H,3H2,1-2H3,(H3,6,7,9)
• InChIKey: JRWFGTPIMXJGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)thiourea
• IUPAC Traditional name: 1-methoxypropan-2-ylthiourea
• Synonyms: (2-Methoxy-1-methyl-ethyl)-thiourea

Database IDs

• MDL Number: MFCD03976144
• PubChem SID: 164287512
• PubChem CID: 3513534

CALCULATED PROPERTIES

• Acid pKa: -4.422008
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.11931121
• LogD (pH = 7.4): 0.11931113
• Log P: 0.1193113
• Molar Refractivity: 41.4925 cm^3
• Polarizability: 16.338833 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.386

Product Information

• Purity: 95%