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

• ChemBase ID: 10855
• Molecular Formular: C8H5Cl2N3S
• Molecular Mass: 246.1164
• Monoisotopic Mass: 244.95812354
• SMILES: c1(sc(nn1)N)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(s1)N
• InChI: InChI=1S/C8H5Cl2N3S/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: KNZULSYPOPMUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine; 5-(2,4-Dichlorophenyl)-[1,3,4]thiadiazol-2-yl-amine

Database IDs

• CAS Number: 28004-63-9
• MDL Number: MFCD00475836
• PubChem SID: 160974162
• PubChem CID: 182638

CALCULATED PROPERTIES

• Acid pKa: 14.703872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8364706
• LogD (pH = 7.4): 2.8364754
• Log P: 2.8364756
• Molar Refractivity: 70.2741 cm^3
• Polarizability: 22.498056 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false