N-methyl-5-phenyl-1,3,4-thiadiazol-2-amine hydrochloride

• ChemBase ID: 284945
• Molecular Formular: C9H10ClN3S
• Molecular Mass: 227.7138
• Monoisotopic Mass: 227.02839602
• SMILES: s1c(nnc1NC)c1ccccc1.Cl
• Canonical SMILES: CNc1nnc(s1)c1ccccc1.Cl
• InChI: InChI=1S/C9H9N3S.ClH/c1-10-9-12-11-8(13-9)7-5-3-2-4-6-7;/h2-6H,1H3,(H,10,12);1H
• InChIKey: SVRFDTGLRYGIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731177
• PubChem SID: 180670476
• PubChem CID: 56828062

CALCULATED PROPERTIES

• Acid pKa: 14.884813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9300843
• LogD (pH = 7.4): 1.9300902
• Log P: 1.9300903
• Molar Refractivity: 66.1579 cm^3
• Polarizability: 20.485855 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.478

Product Information

• Purity: 95%