3-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2,5-dimethylphenyl)urea

• ChemBase ID: 607332
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: s1c(nnc1CCCNC(=O)Nc1c(ccc(c1)C)C)N
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C14H19N5OS/c1-9-5-6-10(2)11(8-9)17-14(20)16-7-3-4-12-18-19-13(15)21-12/h5-6,8H,3-4,7H2,1-2H3,(H2,15,19)(H2,16,17,20)
• InChIKey: VUVVVIMRDCIVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2,5-dimethylphenyl)urea
• IUPAC Traditional name: 3-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2,5-dimethylphenyl)urea
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2,5-dimethylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632284
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0816092
• LogD (pH = 7.4): 2.0816128
• Log P: 2.081613
• Molar Refractivity: 87.4757 cm^3
• Polarizability: 31.230635 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.18
• LOG S: -3.29
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5