5-(2-cyclohexylethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37584
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: s1c(nnc1CCC1CCCCC1)N
• Canonical SMILES: Nc1nnc(s1)CCC1CCCCC1
• InChI: InChI=1S/C10H17N3S/c11-10-13-12-9(14-10)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H2,11,13)
• InChIKey: XXAAUXINWNGENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclohexylethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-cyclohexylethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Cyclohexylethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD02664097
• PubChem SID: 161000891
• PubChem CID: 750686

CALCULATED PROPERTIES

• Acid pKa: 15.049605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4733293
• LogD (pH = 7.4): 2.4733527
• Log P: 2.4733531
• Molar Refractivity: 60.3819 cm^3
• Polarizability: 22.307543 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false