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

• ChemBase ID: 76507
• Molecular Formular: C9H8ClN3S2
• Molecular Mass: 257.76292
• Monoisotopic Mass: 256.98481695
• SMILES: s1c(nnc1SCc1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(s1)N
• InChI: InChI=1S/C9H8ClN3S2/c10-7-3-1-6(2-4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
• InChIKey: SPABJFQNGHSGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00114062
• PubChem SID: 162041411
• PubChem CID: 351887

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.472951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1408212
• LogD (pH = 7.4): 3.140823
• Log P: 3.140823
• Molar Refractivity: 67.2617 cm^3
• Polarizability: 24.802147 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.508

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%