1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase ID: 762317
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: c12c(NC(=O)NCC(Cc3sccc3)CO)c(ccc1nsn2)C
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C16H18N4O2S2/c1-10-4-5-13-15(20-24-19-13)14(10)18-16(22)17-8-11(9-21)7-12-3-2-6-23-12/h2-6,11,21H,7-9H2,1H3,(H2,17,18,22)
• InChIKey: BYWCCUKIJVFECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• IUPAC Traditional name: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• Synonyms: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0985718
• LogD (pH = 7.4): 3.0985425
• Log P: 3.0985725
• Molar Refractivity: 97.332 cm^3
• Polarizability: 36.99068 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.94
• LOG S: -4.35
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6