1-(thiolan-3-yl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 522031
• Molecular Formular: C11H12N4OS3
• Molecular Mass: 312.43418
• Monoisotopic Mass: 312.01732402
• SMILES: s1c(nnc1NC(=O)NC1CCSC1)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NC1CSCC1
• InChI: InChI=1S/C11H12N4OS3/c16-10(12-7-3-5-17-6-7)13-11-15-14-9(19-11)8-2-1-4-18-8/h1-2,4,7H,3,5-6H2,(H2,12,13,15,16)
• InChIKey: VIIDFFUHBCMRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiolan-3-yl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-(thiolan-3-yl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-(tetrahydro-3-thienyl)-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.279874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9990872
• LogD (pH = 7.4): 1.9985504
• Log P: 1.9990941
• Molar Refractivity: 91.0321 cm^3
• Polarizability: 30.166962 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.47
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3