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

• ChemBase ID: 76508
• Molecular Formular: C9H7Cl2N3S2
• Molecular Mass: 292.20798
• Monoisotopic Mass: 290.9458446
• SMILES: s1c(nnc1SCc1cc(c(cc1)Cl)Cl)N
• Canonical SMILES: Nc1nnc(s1)SCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(3-7(6)11)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
• InChIKey: CWHKSVGUSBSCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02215565
• PubChem SID: 162041412
• PubChem CID: 594499

CALCULATED PROPERTIES

• Acid pKa: 14.472947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.744866
• LogD (pH = 7.4): 3.7448676
• Log P: 3.7448676
• Molar Refractivity: 72.0665 cm^3
• Polarizability: 26.766413 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant