5-[(2-chloro-4,6-dimethylphenyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250778
• Molecular Formular: C10H10ClN3S2
• Molecular Mass: 271.7895
• Monoisotopic Mass: 271.00046702
• SMILES: c1(sc(nn1)S)Nc1c(cc(cc1C)C)Cl
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)Nc1nnc(s1)S
• InChI: InChI=1S/C10H10ClN3S2/c1-5-3-6(2)8(7(11)4-5)12-9-13-14-10(15)16-9/h3-4H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: VOGLVBXXGIEKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-4,6-dimethylphenyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2-chloro-4,6-dimethylphenyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2-chloro-4,6-dimethylphenyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD08271791
• PubChem SID: 164306688
• PubChem CID: 7131481

CALCULATED PROPERTIES

• Acid pKa: 6.8869495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2640176
• LogD (pH = 7.4): 3.7015696
• Log P: 4.2808123
• Molar Refractivity: 71.719 cm^3
• Polarizability: 26.489367 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.542

Product Information

• Purity: 95%