5-cyclohexyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 12521
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1nc(sc1C1CCCCC1)N
• Canonical SMILES: Nc1nnc(s1)C1CCCCC1
• InChI: InChI=1S/C8H13N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,11)
• InChIKey: BLBDGPFJLDEFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-cyclohexyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-cyclohexyl-1,3,4-thiadiazol-2-amine; 5-Cyclohexyl-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 56882-77-0
• MDL Number: MFCD00469715
• PubChem SID: 160975828
• PubChem CID: 732629

CALCULATED PROPERTIES

• Acid pKa: 14.979205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8401641
• LogD (pH = 7.4): 1.8401827
• Log P: 1.8401829
• Molar Refractivity: 51.2058 cm^3
• Polarizability: 18.640745 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Partition Coefficient: 3.054
• Hydrophobicity(logP): 2.014

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%