1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 437679
• Molecular Formular: C12H12N6OS
• Molecular Mass: 288.32828
• Monoisotopic Mass: 288.07933003
• SMILES: n1c(NC(=O)NCc2nc3c([nH]2)cccc3)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H12N6OS/c1-7-14-12(20-18-7)17-11(19)13-6-10-15-8-4-2-3-5-9(8)16-10/h2-5H,6H2,1H3,(H,15,16)(H2,13,14,17,18,19)
• InChIKey: XRGDSTDVDRXZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.239248
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7680774
• LogD (pH = 7.4): 1.8917804
• Log P: 1.8942437
• Molar Refractivity: 76.4639 cm^3
• Polarizability: 28.9706 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -2.6
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3