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

• ChemBase ID: 101693
• Molecular Formular: C6H10N4S
• Molecular Mass: 170.2354
• Monoisotopic Mass: 170.06261734
• SMILES: c1(sc(nn1)N)N1CCCC1
• Canonical SMILES: Nc1nnc(s1)N1CCCC1
• InChI: InChI=1S/C6H10N4S/c7-5-8-9-6(11-5)10-3-1-2-4-10/h1-4H2,(H2,7,8)
• InChIKey: UWZJRWBCNZFSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71125-45-6
• MDL Number: MFCD06243032
• PubChem SID: 162088540
• PubChem CID: 1500014

CALCULATED PROPERTIES

• Acid pKa: 16.251307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8016868
• LogD (pH = 7.4): 0.801707
• Log P: 0.80170727
• Molar Refractivity: 47.0058 cm^3
• Polarizability: 16.219963 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%