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

• ChemBase ID: 118114
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: s1c(nnc1N)Cc1sccc1
• Canonical SMILES: Nc1nnc(s1)Cc1cccs1
• InChI: InChI=1S/C7H7N3S2/c8-7-10-9-6(12-7)4-5-2-1-3-11-5/h1-3H,4H2,(H2,8,10)
• InChIKey: APSBLGAQNPFHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Thienylmethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 299933-43-0
• MDL Number: MFCD02656599
• PubChem SID: 162098055
• PubChem CID: 3663456

CALCULATED PROPERTIES

• Acid pKa: 14.787705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4738897
• LogD (pH = 7.4): 1.4739017
• Log P: 1.4739019
• Molar Refractivity: 51.6154 cm^3
• Polarizability: 18.458975 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.307

Product Information

• Purity: 95+%