1-(furan-2-ylmethyl)-3-methylthiourea

• ChemBase ID: 269601
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: C(=S)(NCc1occc1)NC
• Canonical SMILES: CNC(=S)NCc1ccco1
• InChI: InChI=1S/C7H10N2OS/c1-8-7(11)9-5-6-3-2-4-10-6/h2-4H,5H2,1H3,(H2,8,9,11)
• InChIKey: BQCZYDJTDCKDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-3-methylthiourea
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-3-methylthiourea
• Synonyms: 1-(furan-2-ylmethyl)-3-methylthiourea

Database IDs

• MDL Number: MFCD01570209
• PubChem SID: 164325511
• PubChem CID: 2808837

CALCULATED PROPERTIES

• Acid pKa: 13.514638
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.7581074
• LogD (pH = 7.4): 0.7581071
• Log P: 0.7581076
• Molar Refractivity: 47.9304 cm^3
• Polarizability: 18.419628 Å^3
• Polar Surface Area: 37.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.516

Product Information

• Purity: 95%