5-[(3-chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 248269
• Molecular Formular: C8H6ClN3S2
• Molecular Mass: 243.73634
• Monoisotopic Mass: 242.96916689
• SMILES: s1c(nnc1S)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Nc1nnc(s1)S
• InChI: InChI=1S/C8H6ClN3S2/c9-5-2-1-3-6(4-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)
• InChIKey: SWLINHYKFUPWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(3-chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(3-chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06655525
• PubChem SID: 164304179
• PubChem CID: 4962085

CALCULATED PROPERTIES

• Acid pKa: 6.6325183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2242827
• LogD (pH = 7.4): 2.504135
• Log P: 3.2539694
• Molar Refractivity: 61.6366 cm^3
• Polarizability: 22.9736 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 4.022

Product Information

• Purity: 95%