(3-methoxypropyl)thiourea

• ChemBase ID: 78647
• Molecular Formular: C5H12N2OS
• Molecular Mass: 148.22658
• Monoisotopic Mass: 148.06703401
• SMILES: S=C(NCCCOC)N
• Canonical SMILES: COCCCNC(=S)N
• InChI: InChI=1S/C5H12N2OS/c1-8-4-2-3-7-5(6)9/h2-4H2,1H3,(H3,6,7,9)
• InChIKey: FDWYDCXQLVOMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxypropyl)thiourea
• IUPAC Traditional name: 3-methoxypropylthiourea
• Synonyms: N-(3-methoxypropyl)thiourea

Database IDs

• MDL Number: MFCD00022172
• PubChem SID: 162043410
• PubChem CID: 2774094

CALCULATED PROPERTIES

• Acid pKa: -4.134229
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.23730494
• LogD (pH = 7.4): -0.23730561
• Log P: -0.23730399
• Molar Refractivity: 41.9391 cm^3
• Polarizability: 16.33872 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true