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

• ChemBase ID: 271897
• Molecular Formular: C8H7N3S2
• Molecular Mass: 209.29128
• Monoisotopic Mass: 209.00813924
• SMILES: n1c(nsc1N)Sc1ccccc1
• Canonical SMILES: Nc1snc(n1)Sc1ccccc1
• InChI: InChI=1S/C8H7N3S2/c9-7-10-8(11-13-7)12-6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
• InChIKey: UHIVUPYOCJTORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13187286
• PubChem SID: 164327807
• PubChem CID: 23468448

CALCULATED PROPERTIES

• Acid pKa: 14.09937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0558977
• LogD (pH = 7.4): 3.055904
• Log P: 3.0559042
• Molar Refractivity: 57.8835 cm^3
• Polarizability: 21.042728 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.514

Product Information

• Purity: 95%