5-[1-(dimethylamino)propyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 233903
• Molecular Formular: C7H13N3OS
• Molecular Mass: 187.26262
• Monoisotopic Mass: 187.07793305
• SMILES: c1(oc(nn1)S)C(N(C)C)CC
• Canonical SMILES: CCC(c1nnc(o1)S)N(C)C
• InChI: InChI=1S/C7H13N3OS/c1-4-5(10(2)3)6-8-9-7(12)11-6/h5H,4H2,1-3H3,(H,9,12)
• InChIKey: CEGORZBYZGUULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(dimethylamino)propyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[1-(dimethylamino)propyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[1-(dimethylamino)propyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06336091
• PubChem SID: 164289813
• PubChem CID: 3781306

CALCULATED PROPERTIES

• Acid pKa: 6.749138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71474046
• LogD (pH = 7.4): 0.22346869
• Log P: 0.26762998
• Molar Refractivity: 51.3543 cm^3
• Polarizability: 19.2722 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.184

Product Information

• Purity: 95%