5-{[1-(2-chlorophenyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 76700
• Molecular Formular: C10H10ClN3S2
• Molecular Mass: 271.7895
• Monoisotopic Mass: 271.00046702
• SMILES: n1c(sc(n1)SC(c1ccccc1Cl)C)N
• Canonical SMILES: Nc1nnc(s1)SC(c1ccccc1Cl)C
• InChI: InChI=1S/C10H10ClN3S2/c1-6(7-4-2-3-5-8(7)11)15-10-14-13-9(12)16-10/h2-6H,1H3,(H2,12,13)
• InChIKey: SHPPWRBIXFGFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2-chlorophenyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[1-(2-chlorophenyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{[1-(2-Chlorophenyl)ethyl]thio}-1,3,4-thiadiazol-2-amine; 2-Amino-5-{[1-(2-chlorophenyl)ethyl]thio}-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD03197115
• PubChem SID: 162041604
• PubChem CID: 587037

CALCULATED PROPERTIES

• Acid pKa: 14.457365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4536183
• LogD (pH = 7.4): 3.45362
• Log P: 3.45362
• Molar Refractivity: 71.7297 cm^3
• Polarizability: 26.637003 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant