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

• ChemBase ID: 267738
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c1(sc(nn1)N)c1c(cco1)C
• Canonical SMILES: Nc1nnc(s1)c1occc1C
• InChI: InChI=1S/C7H7N3OS/c1-4-2-3-11-5(4)6-9-10-7(8)12-6/h2-3H,1H3,(H2,8,10)
• InChIKey: DLFINLGLKCZZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylfuran-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(3-methylfuran-2-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(3-methyl-2-furyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD11137517
• PubChem SID: 164323648
• PubChem CID: 23463100

CALCULATED PROPERTIES

• Acid pKa: 14.269574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2020528
• LogD (pH = 7.4): 1.2020541
• Log P: 1.2020543
• Molar Refractivity: 58.0966 cm^3
• Polarizability: 17.350578 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%