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

• ChemBase ID: 626387
• Molecular Formular: C15H19N7O2S
• Molecular Mass: 361.42206
• Monoisotopic Mass: 361.13209388
• SMILES: C1(=O)N(c2cc(NC(=O)NC(c3sc(nn3)N)C)ccc2)CCN1C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)C)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C15H19N7O2S/c1-9(12-19-20-13(16)25-12)17-14(23)18-10-4-3-5-11(8-10)22-7-6-21(2)15(22)24/h3-5,8-9H,6-7H2,1-2H3,(H2,16,20)(H2,17,18,23)
• InChIKey: OHCKUNXEFWHXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162035
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14191648
• LogD (pH = 7.4): 0.141918
• Log P: 0.14191875
• Molar Refractivity: 96.9128 cm^3
• Polarizability: 34.916935 Å^3
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -2.59
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 4