3-(1,3-benzothiazol-2-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 475798
• Molecular Formular: C11H9N5OS2
• Molecular Mass: 291.35206
• Monoisotopic Mass: 291.02485193
• SMILES: c1(scnn1)NC(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(Nc1nncs1)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H9N5OS2/c17-10(15-11-16-13-6-18-11)12-5-9-14-7-3-1-2-4-8(7)19-9/h1-4,6H,5H2,(H2,12,15,16,17)
• InChIKey: VNJXQOXAZKSPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.237926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4981893
• LogD (pH = 7.4): 1.4976488
• Log P: 1.4982483
• Molar Refractivity: 74.3092 cm^3
• Polarizability: 28.219893 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.52
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3