5-[(thiophen-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 249160
• Molecular Formular: C7H7N3S3
• Molecular Mass: 229.34558
• Monoisotopic Mass: 228.98021024
• SMILES: s1c(nnc1N)SCc1sccc1
• Canonical SMILES: Nc1nnc(s1)SCc1cccs1
• InChI: InChI=1S/C7H7N3S3/c8-6-9-10-7(13-6)12-4-5-2-1-3-11-5/h1-3H,4H2,(H2,8,9)
• InChIKey: IXGRQFSVJGXNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(thiophen-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(thiophen-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(thien-2-ylmethyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD06655622
• PubChem SID: 164305070
• PubChem CID: 4962191

CALCULATED PROPERTIES

• Acid pKa: 14.46877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.449658
• LogD (pH = 7.4): 2.4496596
• Log P: 2.4496596
• Molar Refractivity: 59.5008 cm^3
• Polarizability: 21.616953 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%