5-({[(3-bromophenyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 120546
• Molecular Formular: C10H10BrN3S2
• Molecular Mass: 316.2405
• Monoisotopic Mass: 314.94995134
• SMILES: s1c(nnc1CSCc1cc(Br)ccc1)N
• Canonical SMILES: Brc1cccc(c1)CSCc1nnc(s1)N
• InChI: InChI=1S/C10H10BrN3S2/c11-8-3-1-2-7(4-8)5-15-6-9-13-14-10(12)16-9/h1-4H,5-6H2,(H2,12,14)
• InChIKey: QKNRZGWBINMVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3-bromophenyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-({[(3-bromophenyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(((3-bromobenzyl)thio)methyl)-1,3,4-thiadiazol-2-amine

Database IDs

• PubChem SID: 162214899
• PubChem CID: 936718

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.14766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7297003
• LogD (pH = 7.4): 2.729703
• Log P: 2.7297032
• Molar Refractivity: 74.7684 cm^3
• Polarizability: 27.57011 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4