1-(1,3-benzothiazol-5-yl)-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase ID: 464534
• Molecular Formular: C16H18N4OS2
• Molecular Mass: 346.47032
• Monoisotopic Mass: 346.09220322
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1cc2ncsc2cc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1ccc2c(c1)ncs2)C
• InChI: InChI=1S/C16H18N4OS2/c1-3-4-15-19-10(2)14(23-15)8-17-16(21)20-11-5-6-13-12(7-11)18-9-22-13/h5-7,9H,3-4,8H2,1-2H3,(H2,17,20,21)
• InChIKey: SRDJDVARPGVATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-5-yl)-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• IUPAC Traditional name: 1-(1,3-benzothiazol-5-yl)-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• Synonyms: N-1,3-benzothiazol-5-yl-N'-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.155219
• LogD (pH = 7.4): 3.1565394
• Log P: 3.1565573
• Molar Refractivity: 93.4303 cm^3
• Polarizability: 36.213577 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.36
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5