1-[(5-chlorothiophen-2-yl)methyl]-3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 682261
• Molecular Formular: C12H13ClN4OS2
• Molecular Mass: 328.84082
• Monoisotopic Mass: 328.02193074
• SMILES: s1c(nnc1C1CCC1)NC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C12H13ClN4OS2/c13-9-5-4-8(19-9)6-14-11(18)15-12-17-16-10(20-12)7-2-1-3-7/h4-5,7H,1-3,6H2,(H2,14,15,17,18)
• InChIKey: SWOKRKCFFCEOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)methyl]-3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-[(5-chlorothiophen-2-yl)methyl]-3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-N'-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.328613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3152006
• LogD (pH = 7.4): 3.3147216
• Log P: 3.3152075
• Molar Refractivity: 81.207 cm^3
• Polarizability: 30.174408 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.47
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4