5-(adamantan-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 257712
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: c1(sc(nn1)N)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: Nc1nnc(s1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C12H17N3S/c13-12-15-14-11(16-12)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H2,13,15)
• InChIKey: ZVYIFCMSFFUSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(adamantan-2-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-adamantyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD11505523
• PubChem SID: 164313622
• PubChem CID: 39870232

CALCULATED PROPERTIES

• Acid pKa: 14.945363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.06079
• LogD (pH = 7.4): 2.0608072
• Log P: 2.0608075
• Molar Refractivity: 65.7958 cm^3
• Polarizability: 24.5391 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%