3-(1H-1,2,3-benzotriazol-4-yl)-1-(thiolan-3-yl)urea

• ChemBase ID: 317404
• Molecular Formular: C11H13N5OS
• Molecular Mass: 263.31882
• Monoisotopic Mass: 263.08408106
• SMILES: n1nc2c(NC(=O)NC3CCSC3)cccc2[nH]1
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)NC1CSCC1
• InChI: InChI=1S/C11H13N5OS/c17-11(12-7-4-5-18-6-7)13-8-2-1-3-9-10(8)15-16-14-9/h1-3,7H,4-6H2,(H2,12,13,17)(H,14,15,16)
• InChIKey: NYXDMJRMOYWJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-(thiolan-3-yl)urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-(thiolan-3-yl)urea
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-N'-(tetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489739
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0654813
• LogD (pH = 7.4): 1.0328189
• Log P: 1.0659161
• Molar Refractivity: 72.2362 cm^3
• Polarizability: 27.649115 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.91
• LOG S: -1.9
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2