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

• ChemBase ID: 490094
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)NCCN2C(=O)NCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc(s1)C)NCCN1CCNC1=O
• InChI: InChI=1S/C15H18N6O2S/c1-10-19-20-13(24-10)11-3-2-4-12(9-11)18-14(22)16-5-7-21-8-6-17-15(21)23/h2-4,9H,5-8H2,1H3,(H,17,23)(H2,16,18,22)
• InChIKey: AONWVWAZVRYICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1564865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.011894232
• LogD (pH = 7.4): -0.011888565
• Log P: -0.011887773
• Molar Refractivity: 103.2626 cm^3
• Polarizability: 34.346188 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -2.97
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5