N-benzyl-5-[(difluoromethyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 232573
• Molecular Formular: C10H9F2N3S2
• Molecular Mass: 273.3253664
• Monoisotopic Mass: 273.02059574
• SMILES: c1(sc(nn1)NCc1ccccc1)SC(F)F
• Canonical SMILES: FC(Sc1nnc(s1)NCc1ccccc1)F
• InChI: InChI=1S/C10H9F2N3S2/c11-8(12)16-10-15-14-9(17-10)13-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)
• InChIKey: RRYHVSQQDAFHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[(difluoromethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: N-benzyl-5-[(difluoromethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-benzyl-5-[(difluoromethyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD04619518
• PubChem SID: 164288483
• PubChem CID: 2487511

CALCULATED PROPERTIES

• Acid pKa: 12.594502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0018134
• LogD (pH = 7.4): 4.0018115
• Log P: 4.0018144
• Molar Refractivity: 68.0789 cm^3
• Polarizability: 24.30578 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%