3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-(thiolan-3-yl)urea

• ChemBase ID: 663814
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NC1CCSC1)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NC1CSCC1
• InChI: InChI=1S/C16H23N5O2S/c1-19(2)12-8-14-13(20(3)16(23)21(14)4)7-11(12)18-15(22)17-10-5-6-24-9-10/h7-8,10H,5-6,9H2,1-4H3,(H2,17,18,22)
• InChIKey: RYJQBOBRWNCVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-(thiolan-3-yl)urea
• IUPAC Traditional name: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-(thiolan-3-yl)urea
• Synonyms: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N'-(tetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.114109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1077367
• LogD (pH = 7.4): 1.1080807
• Log P: 1.108086
• Molar Refractivity: 98.8333 cm^3
• Polarizability: 36.168274 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.56
• LOG S: -3.08
• Polar Surface Area: 71.3 Å^2
• Rotatable Bonds: 3