3-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)thiourea

• ChemBase ID: 84591
• Molecular Formular: C22H20BrCl2N5S3
• Molecular Mass: 601.4327
• Monoisotopic Mass: 598.94412603
• SMILES: N1(C2C(Sc3nnc(s3)NC(=S)Nc3c(cc(cc3)Cl)Cl)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: S=C(Nc1ccc(cc1Cl)Cl)Nc1nnc(s1)SC1CC2C(C1N(C2)Cc1ccccc1)Br
• InChI: InChI=1S/C22H20BrCl2N5S3/c23-18-13-8-17(19(18)30(11-13)10-12-4-2-1-3-5-12)32-22-29-28-21(33-22)27-20(31)26-16-7-6-14(24)9-15(16)25/h1-7,9,13,17-19H,8,10-11H2,(H2,26,27,28,31)
• InChIKey: KBDJPLYFZFRYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)thiourea
• IUPAC Traditional name: 3-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)thiourea
• Synonyms: N-{5-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl)thio]-1,3,4-thiadiazol-2-yl}-N'-(2,4-dichlorophenyl)thiourea

Database IDs

• MDL Number: MFCD00831669
• PubChem SID: 162071707
• PubChem CID: 2782257

CALCULATED PROPERTIES

• Acid pKa: 8.047586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.9874773
• LogD (pH = 7.4): 7.1697145
• Log P: 7.0931587
• Molar Refractivity: 150.4157 cm^3
• Polarizability: 56.479412 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false