(oxolan-2-ylmethyl)thiourea

• ChemBase ID: 52213
• Molecular Formular: C6H12N2OS
• Molecular Mass: 160.23728
• Monoisotopic Mass: 160.06703401
• SMILES: N(C(=S)N)CC1OCCC1
• Canonical SMILES: NC(=S)NCC1CCCO1
• InChI: InChI=1S/C6H12N2OS/c7-6(10)8-4-5-2-1-3-9-5/h5H,1-4H2,(H3,7,8,10)
• InChIKey: DYYSJNQVLWANCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)thiourea
• IUPAC Traditional name: oxolan-2-ylmethylthiourea
• Synonyms: 1-(2-Tetrahydrofurfuryl)-2-thiourea

Database IDs

• CAS Number: 66892-25-9
• MDL Number: MFCD00060498
• PubChem SID: 162056976
• PubChem CID: 2760576

CALCULATED PROPERTIES

• Molar Refractivity: 44.2849 cm^3
• Polarizability: 17.452692 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: -4.1829567
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.16829978
• LogD (pH = 7.4): 0.16829899
• Log P: 0.16830082

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false