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

• ChemBase ID: 52212
• Molecular Formular: C6H13N3OS
• Molecular Mass: 175.25192
• Monoisotopic Mass: 175.07793305
• SMILES: NNC(=S)NCC1OCCC1
• Canonical SMILES: NNC(=S)NCC1CCCO1
• InChI: InChI=1S/C6H13N3OS/c7-9-6(11)8-4-5-2-1-3-10-5/h5H,1-4,7H2,(H2,8,9,11)
• InChIKey: LLFDTMAFLOEKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(oxolan-2-ylmethyl)thiourea
• IUPAC Traditional name: 3-amino-1-(oxolan-2-ylmethyl)thiourea
• Synonyms: 4-(2-Tetrahydrofurfuryl)-3-thiosemicarbazide

Database IDs

• CAS Number: 151672-39-8
• MDL Number: MFCD00060497
• PubChem SID: 162056975
• PubChem CID: 2760575

CALCULATED PROPERTIES

• Acid pKa: 13.944618
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.13777815
• LogD (pH = 7.4): -0.12829724
• Log P: -0.12817487
• Molar Refractivity: 48.769 cm^3
• Polarizability: 18.885313 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%