N-benzyl-4-chloro-N-methyl-1,2,5-thiadiazol-3-amine

• ChemBase ID: 124257
• Molecular Formular: C10H10ClN3S
• Molecular Mass: 239.7245
• Monoisotopic Mass: 239.02839602
• SMILES: c1(c(nsn1)Cl)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1nsnc1Cl)Cc1ccccc1
• InChI: InChI=1S/C10H10ClN3S/c1-14(10-9(11)12-15-13-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: HQGSGZSUAILHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloro-N-methyl-1,2,5-thiadiazol-3-amine
• IUPAC Traditional name: N-benzyl-4-chloro-N-methyl-1,2,5-thiadiazol-3-amine
• Synonyms: N-benzyl-4-chloro-N-methyl-1,2,5-thiadiazol-3-amine

Database IDs

• PubChem SID: 162218610
• PubChem CID: 43426944

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.6068938
• Log P: 3.6068938
• Molar Refractivity: 66.055 cm^3
• Polarizability: 23.659603 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6068923