N-cyclohexyl-4-ethyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 271593
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: c1(C(=O)NC2CCCCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C11H17N3OS/c1-2-9-10(16-14-13-9)11(15)12-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,12,15)
• InChIKey: MGLVTOPTPZXHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-ethyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4-ethyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-cyclohexyl-4-ethyl-1,2,3-thiadiazole-5-carboxamide

Database IDs

• MDL Number: MFCD10561506
• PubChem SID: 164327503
• PubChem CID: 24247534

CALCULATED PROPERTIES

• Acid pKa: 10.588052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3999124
• LogD (pH = 7.4): 2.3996663
• Log P: 2.3999157
• Molar Refractivity: 64.3478 cm^3
• Polarizability: 24.080257 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%