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

• ChemBase ID: 26694
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: s1c(nnc1CC1CCCC1)N
• Canonical SMILES: Nc1nnc(s1)CC1CCCC1
• InChI: InChI=1S/C8H13N3S/c9-8-11-10-7(12-8)5-6-3-1-2-4-6/h6H,1-5H2,(H2,9,11)
• InChIKey: WELHTTQQQDXIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 299935-39-0
• MDL Number: MFCD02612285
• PubChem SID: 160990001
• PubChem CID: 4357529

CALCULATED PROPERTIES

• Acid pKa: 15.034207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5841929
• LogD (pH = 7.4): 1.5842154
• Log P: 1.5842158
• Molar Refractivity: 51.1799 cm^3
• Polarizability: 18.640574 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.042
• Hydrophobicity(logP): 2.134

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%