(furan-2-ylmethyl)thiourea

• ChemBase ID: 52122
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: N(C(=S)N)Cc1occc1
• Canonical SMILES: NC(=S)NCc1ccco1
• InChI: InChI=1S/C6H8N2OS/c7-6(10)8-4-5-2-1-3-9-5/h1-3H,4H2,(H3,7,8,10)
• InChIKey: XSWHIPZJAMCLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)thiourea
• IUPAC Traditional name: furan-2-ylmethylthiourea
• Synonyms: 1-(2-Furfuryl)-2-thiourea

Database IDs

• CAS Number: 56541-07-2
• MDL Number: MFCD00135122
• PubChem SID: 162056885
• PubChem CID: 717699

CALCULATED PROPERTIES

• Acid pKa: -3.4984322
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.53443044
• LogD (pH = 7.4): 0.53442955
• Log P: 0.5344316
• Molar Refractivity: 43.0337 cm^3
• Polarizability: 16.57905 Å^3
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false