(2-methylprop-2-en-1-yl)thiourea

• ChemBase ID: 269021
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: C(=S)(NCC(=C)C)N
• Canonical SMILES: CC(=C)CNC(=S)N
• InChI: InChI=1S/C5H10N2S/c1-4(2)3-7-5(6)8/h1,3H2,2H3,(H3,6,7,8)
• InChIKey: ZWANTMRZNYWRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylprop-2-en-1-yl)thiourea
• IUPAC Traditional name: 2-methylprop-2-en-1-ylthiourea
• Synonyms: (2-methylprop-2-en-1-yl)thiourea

Database IDs

• MDL Number: MFCD16817472
• PubChem SID: 164324931
• PubChem CID: 4538125

CALCULATED PROPERTIES

• Acid pKa: 14.064799
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.7243228
• LogD (pH = 7.4): 0.72432274
• Log P: 0.72432286
• Molar Refractivity: 39.4749 cm^3
• Polarizability: 15.419705 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%