tert-butyl N-[carbamothioyl(pyridin-3-yl)methyl]-N-ethylcarbamate

• ChemBase ID: 272156
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: C(=O)(N(C(C(=S)N)c1cnccc1)CC)OC(C)(C)C
• Canonical SMILES: CCN(C(c1cccnc1)C(=S)N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O2S/c1-5-17(13(18)19-14(2,3)4)11(12(15)20)10-7-6-8-16-9-10/h6-9,11H,5H2,1-4H3,(H2,15,20)
• InChIKey: FNHCGXRECIRFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[carbamothioyl(pyridin-3-yl)methyl]-N-ethylcarbamate
• IUPAC Traditional name: tert-butyl N-[carbamothioyl(pyridin-3-yl)methyl]-N-ethylcarbamate
• Synonyms: tert-butyl N-[carbamothioyl(pyridin-3-yl)methyl]-N-ethylcarbamate

Database IDs

• MDL Number: MFCD18089517
• PubChem SID: 164328066
• PubChem CID: 50987937

CALCULATED PROPERTIES

• Acid pKa: 11.085479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6634682
• LogD (pH = 7.4): 1.7249885
• Log P: 1.7267898
• Molar Refractivity: 82.5358 cm^3
• Polarizability: 32.468853 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.836

Product Information

• Purity: 95%