3-[(2R)-1-hydroxybutan-2-yl]-1-(4-phenyl-1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 502038
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N[C@@H](CO)CC
• Canonical SMILES: CC[C@@H](NC(=O)Nc1snnc1c1ccccc1)CO
• InChI: InChI=1S/C13H16N4O2S/c1-2-10(8-18)14-13(19)15-12-11(16-17-20-12)9-6-4-3-5-7-9/h3-7,10,18H,2,8H2,1H3,(H2,14,15,19)/t10-/m1/s1
• InChIKey: ATPVTQGUPLSKRF-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-1-hydroxybutan-2-yl]-1-(4-phenyl-1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 3-[(2R)-1-hydroxybutan-2-yl]-1-(4-phenyl-1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-[(1R)-1-(hydroxymethyl)propyl]-N'-(4-phenyl-1,2,3-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 1.84
• LOG S: -2.9
• Polar Surface Area: 87.14 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.496698
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1378493
• LogD (pH = 7.4): 2.1346023
• Log P: 2.1378913
• Molar Refractivity: 77.9516 cm^3
• Polarizability: 30.39022 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5