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

• ChemBase ID: 113575
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(sc(nn1)N)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nnc(s1)N
• InChI: InChI=1S/C10H11N3O2S/c1-14-6-3-4-7(8(5-6)15-2)9-12-13-10(11)16-9/h3-5H,1-2H3,(H2,11,13)
• InChIKey: AAUWKUOASVXTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2,4-Dimethoxyphenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01925389
• PubChem SID: 162098433
• PubChem CID: 1990443

CALCULATED PROPERTIES

• Acid pKa: 14.717564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3130388
• LogD (pH = 7.4): 1.3130436
• Log P: 1.3130437
• Molar Refractivity: 73.5909 cm^3
• Polarizability: 23.719908 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.986

Product Information

• Purity: 95+%