5-[(2-methylquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 78395
• Molecular Formular: C12H10N4S2
• Molecular Mass: 274.3646
• Monoisotopic Mass: 274.03468834
• SMILES: n1c2c(c(cc1C)Sc1nnc(s1)N)cccc2
• Canonical SMILES: Cc1cc(Sc2nnc(s2)N)c2c(n1)cccc2
• InChI: InChI=1S/C12H10N4S2/c1-7-6-10(17-12-16-15-11(13)18-12)8-4-2-3-5-9(8)14-7/h2-6H,1H3,(H2,13,15)
• InChIKey: MPDLVRORXKKUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(2-methylquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(2-Methylquinol-4-yl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD00105624
• PubChem SID: 162043164
• PubChem CID: 2799527

CALCULATED PROPERTIES

• Acid pKa: 14.348512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7460103
• LogD (pH = 7.4): 2.7653873
• Log P: 2.7656403
• Molar Refractivity: 76.2331 cm^3
• Polarizability: 29.407265 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant