(oxan-4-yl)thiourea

• ChemBase ID: 278126
• Molecular Formular: C6H12N2OS
• Molecular Mass: 160.23728
• Monoisotopic Mass: 160.06703401
• SMILES: C(=S)(NC1CCOCC1)N
• Canonical SMILES: NC(=S)NC1CCOCC1
• InChI: InChI=1S/C6H12N2OS/c7-6(10)8-5-1-3-9-4-2-5/h5H,1-4H2,(H3,7,8,10)
• InChIKey: FWRZIRWKVXQQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxan-4-yl)thiourea
• IUPAC Traditional name: oxan-4-ylthiourea
• Synonyms: oxan-4-ylthiourea

Database IDs

• MDL Number: MFCD12088595
• PubChem SID: 164334036
• PubChem CID: 43610038

CALCULATED PROPERTIES

• Acid pKa: -4.4218187
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.2891022
• LogD (pH = 7.4): -0.2891023
• Log P: -0.2891021
• Molar Refractivity: 44.5057 cm^3
• Polarizability: 17.452723 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -1.062

Product Information

• Purity: 95%