1-cyclopropyl-3-methylthiourea

• ChemBase ID: 269602
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: C(=S)(NC1CC1)NC
• Canonical SMILES: CNC(=S)NC1CC1
• InChI: InChI=1S/C5H10N2S/c1-6-5(8)7-4-2-3-4/h4H,2-3H2,1H3,(H2,6,7,8)
• InChIKey: GEDKEHNTDWYCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-methylthiourea
• IUPAC Traditional name: 1-cyclopropyl-3-methylthiourea
• Synonyms: 1-cyclopropyl-3-methylthiourea

Database IDs

• MDL Number: MFCD05618552
• PubChem SID: 164325512
• PubChem CID: 19650396

CALCULATED PROPERTIES

• Acid pKa: 13.491005
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.4389522
• LogD (pH = 7.4): 0.43895188
• Log P: 0.4389524
• Molar Refractivity: 38.1381 cm^3
• Polarizability: 14.92114 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.316

Product Information

• Purity: 95%