3-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 738547
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: C1(C(C1)(C)C)(CNC(=O)Nc1nc(ns1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)C)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-11-18-14(22-20-11)19-13(21)17-10-16(9-15(16,2)3)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,17,18,19,20,21)
• InChIKey: QESFQTQYZKWIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC Traditional name: 3-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• Synonyms: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.278106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6893942
• LogD (pH = 7.4): 3.6888523
• Log P: 3.689407
• Molar Refractivity: 89.0726 cm^3
• Polarizability: 33.11995 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.16
• LOG S: -5.06
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4