5-[(phenylsulfanyl)methyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37583
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: s1c(nnc1CSc1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)CSc1ccccc1
• InChI: InChI=1S/C9H9N3S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
• InChIKey: VRWRAXQYZVENLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(phenylsulfanyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(phenylsulfanyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(Phenylthio)methyl]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01579995
• PubChem SID: 161000890
• PubChem CID: 2875916

CALCULATED PROPERTIES

• Acid pKa: 14.146734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.718136
• LogD (pH = 7.4): 1.7181387
• Log P: 1.7181388
• Molar Refractivity: 62.409 cm^3
• Polarizability: 22.86348 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