5-[(3-phenylpropyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37590
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: s1c(nnc1N)SCCCc1ccccc1
• Canonical SMILES: Nc1nnc(s1)SCCCc1ccccc1
• InChI: InChI=1S/C11H13N3S2/c12-10-13-14-11(16-10)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,13)
• InChIKey: IGXCUMJMYIDAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-phenylpropyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(3-phenylpropyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(3-Phenylpropyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD07024722
• PubChem SID: 161000897
• PubChem CID: 6494481

CALCULATED PROPERTIES

• Acid pKa: 14.496324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2700062
• LogD (pH = 7.4): 3.270008
• Log P: 3.270008
• Molar Refractivity: 71.8129 cm^3
• Polarizability: 26.4966 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false