5-(piperidin-1-yl)-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 264156
• Molecular Formular: C7H11N3S2
• Molecular Mass: 201.31234
• Monoisotopic Mass: 201.03943937
• SMILES: c1(sc(=S)[nH]n1)N1CCCCC1
• Canonical SMILES: S=c1[nH]nc(s1)N1CCCCC1
• InChI: InChI=1S/C7H11N3S2/c11-7-9-8-6(12-7)10-4-2-1-3-5-10/h1-5H2,(H,9,11)
• InChIKey: NXYCCXNQSGLOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-yl)-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 5-(piperidin-1-yl)-3H-1,3,4-thiadiazole-2-thione
• Synonyms: 5-(piperidin-1-yl)-2,3-dihydro-1,3,4-thiadiazole-2-thione

Database IDs

• MDL Number: MFCD00227501
• PubChem SID: 164320066
• PubChem CID: 44725406

CALCULATED PROPERTIES

• Acid pKa: 7.2515097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2474196
• LogD (pH = 7.4): 1.9372367
• Log P: 2.2541735
• Molar Refractivity: 56.6601 cm^3
• Polarizability: 21.714973 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%