cycloheptylthiourea

• ChemBase ID: 246204
• Molecular Formular: C8H16N2S
• Molecular Mass: 172.29104
• Monoisotopic Mass: 172.10341952
• SMILES: C(=S)(NC1CCCCCC1)N
• Canonical SMILES: NC(=S)NC1CCCCCC1
• InChI: InChI=1S/C8H16N2S/c9-8(11)10-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10,11)
• InChIKey: WBNUBZZHHXFAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptylthiourea
• IUPAC Traditional name: cycloheptylthiourea
• Synonyms: cycloheptylthiourea

Database IDs

• MDL Number: MFCD08277608
• PubChem SID: 164302114
• PubChem CID: 13433274

CALCULATED PROPERTIES

• Acid pKa: 14.067252
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9935509
• LogD (pH = 7.4): 1.9935508
• Log P: 1.993551
• Molar Refractivity: 51.6454 cm^3
• Polarizability: 20.455454 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%