3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 766075
• Molecular Formular: C17H17N5OS2
• Molecular Mass: 371.47978
• Monoisotopic Mass: 371.08745219
• SMILES: n1c(NC(=O)NC2c3nc(sc3CCC2)C)snc1c1ccccc1
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5OS2/c1-10-18-14-12(8-5-9-13(14)24-10)19-16(23)21-17-20-15(22-25-17)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,19,20,21,22,23)
• InChIKey: MHAJTXRTTJMKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC Traditional name: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• Synonyms: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.246168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4139605
• LogD (pH = 7.4): 4.416045
• Log P: 4.4166765
• Molar Refractivity: 110.335 cm^3
• Polarizability: 37.430553 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -4.91
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3