5-(cyclohexylamino)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 230311
• Molecular Formular: C8H13N3S2
• Molecular Mass: 215.33892
• Monoisotopic Mass: 215.05508943
• SMILES: s1c(nnc1S)NC1CCCCC1
• Canonical SMILES: Sc1nnc(s1)NC1CCCCC1
• InChI: InChI=1S/C8H13N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
• InChIKey: JOPULZODGGQCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylamino)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(cyclohexylamino)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-Cyclohexylamino-[1,3,4]thiadiazole-2-thiol

Database IDs

• CAS Number: 68161-70-6
• MDL Number: MFCD00087298
• PubChem SID: 164286221
• PubChem CID: 708403

CALCULATED PROPERTIES

• Acid pKa: 7.302037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4755054
• LogD (pH = 7.4): 2.1492097
• Log P: 2.4820478
• Molar Refractivity: 59.5536 cm^3
• Polarizability: 21.79892 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.341

Product Information

• Purity: 95%