1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 415699
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: n1c(NC(=O)NCc2n(ccn2)CC)snc1c1ccccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C15H16N6OS/c1-2-21-9-8-16-12(21)10-17-14(22)19-15-18-13(20-23-15)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,17,18,19,20,22)
• InChIKey: AYVQMQKIFCLGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2818706
• LogD (pH = 7.4): 2.822767
• Log P: 2.8405437
• Molar Refractivity: 100.9402 cm^3
• Polarizability: 33.58126 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.37
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5