3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

• ChemBase ID: 28235
• Molecular Formular: C8H10ClN3OS
• Molecular Mass: 231.7025
• Monoisotopic Mass: 231.02331064
• SMILES: s1c(nnc1C1CC1)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C8H10ClN3OS/c9-4-3-6(13)10-8-12-11-7(14-8)5-1-2-5/h5H,1-4H2,(H,10,12,13)
• InChIKey: FFTMFEUGNUKCFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
• Synonyms: 3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide; 3-Chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-propanamide

Database IDs

• CAS Number: 915924-05-9
• MDL Number: MFCD08569889
• PubChem SID: 160991542
• PubChem CID: 17126929

CALCULATED PROPERTIES

• Acid pKa: 10.430592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.347464
• LogD (pH = 7.4): 1.3470854
• Log P: 1.3474698
• Molar Refractivity: 57.018 cm^3
• Polarizability: 20.686905 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false