3-amino-1-(furan-2-ylmethyl)thiourea

• ChemBase ID: 52121
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: C(NC(=S)NN)c1ccco1
• Canonical SMILES: NNC(=S)NCc1ccco1
• InChI: InChI=1S/C6H9N3OS/c7-9-6(11)8-4-5-2-1-3-10-5/h1-3H,4,7H2,(H2,8,9,11)
• InChIKey: SUKUNUQYDORCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(furan-2-ylmethyl)thiourea
• IUPAC Traditional name: 3-amino-1-(furan-2-ylmethyl)thiourea
• Synonyms: 4-(2-Furfuryl)-3-thiosemicarbazide; N1-(2-furylmethyl)hydrazine-1-carbothioamide; N-(2-furylmethyl)hydrazinecarbothioamide

Database IDs

• CAS Number: 96860-19-4
• MDL Number: MFCD00060333
• PubChem SID: 162056884
• PubChem CID: 722972

CALCULATED PROPERTIES

• Acid pKa: 13.882297
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.2283671
• LogD (pH = 7.4): 0.23783368
• Log P: 0.23795585
• Molar Refractivity: 47.5178 cm^3
• Polarizability: 18.012012 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C
• Hydrophobicity(logP): -0.232

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%