3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 670467
• Molecular Formular: C13H18N6O3S2
• Molecular Mass: 370.45042
• Monoisotopic Mass: 370.08818047
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCc2sc(nn2)N)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NCc1nnc(s1)N
• InChI: InChI=1S/C13H18N6O3S2/c1-2-7-16-24(21,22)10-5-3-9(4-6-10)17-13(20)15-8-11-18-19-12(14)23-11/h3-6,16H,2,7-8H2,1H3,(H2,14,19)(H2,15,17,20)
• InChIKey: RGRGFZBDGZEGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• Synonyms: 4-[({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196112
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.23812339
• LogD (pH = 7.4): 0.23751867
• Log P: 0.23813361
• Molar Refractivity: 94.2661 cm^3
• Polarizability: 34.950768 Å^3
• Polar Surface Area: 139.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.39
• LOG S: -3.09
• Polar Surface Area: 139.1 Å^2
• Rotatable Bonds: 6