3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-1-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 648968
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: n1c2c([nH]c1CCCNC(=O)Nc1snnc1)ccc(c2C)C
• Canonical SMILES: O=C(Nc1cnns1)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C15H18N6OS/c1-9-5-6-11-14(10(9)2)19-12(18-11)4-3-7-16-15(22)20-13-8-17-21-23-13/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)(H2,16,20,22)
• InChIKey: HNRMRCSZDFKETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-1-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-1-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.539071
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8282418
• LogD (pH = 7.4): 2.466933
• Log P: 2.4922347
• Molar Refractivity: 90.3392 cm^3
• Polarizability: 34.413982 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.43
• LOG S: -3.69
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5