1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 471808
• Molecular Formular: C16H16N4OS2
• Molecular Mass: 344.45444
• Monoisotopic Mass: 344.07655315
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C16H16N4OS2/c1-10-18-13-8-11(2-5-14(13)23-10)19-16(21)20(12-3-4-12)9-15-17-6-7-22-15/h2,5-8,12H,3-4,9H2,1H3,(H,19,21)
• InChIKey: RQNGOQPUBPZXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N-cyclopropyl-N'-(2-methyl-1,3-benzothiazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.837485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5088003
• LogD (pH = 7.4): 2.5100331
• Log P: 2.5100503
• Molar Refractivity: 91.2617 cm^3
• Polarizability: 35.572395 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.9
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4