3-(1,3-benzothiazol-6-yl)-1-(thiolan-3-yl)urea

• ChemBase ID: 492170
• Molecular Formular: C12H13N3OS2
• Molecular Mass: 279.38112
• Monoisotopic Mass: 279.05000405
• SMILES: C(=O)(Nc1cc2scnc2cc1)NC1CCSC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)NC1CSCC1
• InChI: InChI=1S/C12H13N3OS2/c16-12(15-9-3-4-17-6-9)14-8-1-2-10-11(5-8)18-7-13-10/h1-2,5,7,9H,3-4,6H2,(H2,14,15,16)
• InChIKey: SZJVEPCWWZRGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-6-yl)-1-(thiolan-3-yl)urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-6-yl)-1-(thiolan-3-yl)urea
• Synonyms: N-1,3-benzothiazol-6-yl-N'-(tetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8779396
• LogD (pH = 7.4): 1.8781028
• Log P: 1.8781056
• Molar Refractivity: 75.3068 cm^3
• Polarizability: 29.493992 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.58
• LOG S: -2.59
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2