3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 268596
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: n1c(nsc1N)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nsc(n1)N
• InChI: InChI=1S/C7H7N3S2/c1-4-2-3-5(11-4)6-9-7(8)12-10-6/h2-3H,1H3,(H2,8,9,10)
• InChIKey: BQWKKLSJRZRHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(5-methylthien-2-yl)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD12137285
• PubChem SID: 164324506
• PubChem CID: 35576615

CALCULATED PROPERTIES

• Acid pKa: 14.207221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7559545
• LogD (pH = 7.4): 2.7559857
• Log P: 2.7559862
• Molar Refractivity: 62.6107 cm^3
• Polarizability: 19.125723 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.48

Product Information

• Purity: 95%