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

• ChemBase ID: 775985
• Molecular Formular: C13H12N4O2S2
• Molecular Mass: 320.38998
• Monoisotopic Mass: 320.04016764
• SMILES: s1c(nnc1NC(=O)NCc1oc(cc1)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1ccc(o1)C
• InChI: InChI=1S/C13H12N4O2S2/c1-8-4-5-9(19-8)7-14-12(18)15-13-17-16-11(21-13)10-3-2-6-20-10/h2-6H,7H2,1H3,(H2,14,15,17,18)
• InChIKey: SUXXIHAFCZIOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.21
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 3.13

JChem

• Molar Refractivity: 93.4436 cm^3
• Polarizability: 30.552586 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.275265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3465753
• LogD (pH = 7.4): 2.3460326
• Log P: 2.3465822