1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(2-methyl-1,3-benzothiazol-5-yl)urea

• ChemBase ID: 680270
• Molecular Formular: C15H17N5OS3
• Molecular Mass: 379.52338
• Monoisotopic Mass: 379.05952319
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(s2)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N5OS3/c1-9-17-12-8-11(4-5-13(12)23-9)18-14(21)16-6-3-7-22-15-20-19-10(2)24-15/h4-5,8H,3,6-7H2,1-2H3,(H2,16,18,21)
• InChIKey: QRLGJZVTZAYAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(2-methyl-1,3-benzothiazol-5-yl)urea
• IUPAC Traditional name: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(2-methyl-1,3-benzothiazol-5-yl)urea
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.049153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3317904
• LogD (pH = 7.4): 2.3328435
• Log P: 2.332858
• Molar Refractivity: 101.0135 cm^3
• Polarizability: 38.457783 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.52
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6