5-(diphenylmethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 14018
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: C(c1sc(nn1)N)(c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H13N3S/c16-15-18-17-14(19-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,16,18)
• InChIKey: RMBPSQWMIZENQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diphenylmethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(diphenylmethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-benzhydryl-1,3,4-thiadiazol-2-amine; 5-Benzhydryl-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD00628648
• PubChem SID: 160977325
• PubChem CID: 2772301

CALCULATED PROPERTIES

• Acid pKa: 14.714247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.237802
• LogD (pH = 7.4): 3.2378106
• Log P: 3.2378109
• Molar Refractivity: 79.395 cm^3
• Polarizability: 29.311214 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false