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

• ChemBase ID: 262676
• Molecular Formular: C6H9N3S2
• Molecular Mass: 187.28576
• Monoisotopic Mass: 187.0237893
• SMILES: c1(sc(=S)[nH]n1)N1CCCC1
• Canonical SMILES: S=c1[nH]nc(s1)N1CCCC1
• InChI: InChI=1S/C6H9N3S2/c10-6-8-7-5(11-6)9-3-1-2-4-9/h1-4H2,(H,8,10)
• InChIKey: JZJHGTCUTANFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913224
• PubChem SID: 164318586
• PubChem CID: 45792131

CALCULATED PROPERTIES

• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.251509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.802851
• LogD (pH = 7.4): 1.4926679
• Log P: 1.8096048
• Molar Refractivity: 52.0591 cm^3
• Polarizability: 19.87466 Å^3

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%