1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea

• ChemBase ID: 5990
• Molecular Formular: C16H19FN4OS
• Molecular Mass: 334.4116632
• Monoisotopic Mass: 334.12636047
• SMILES: c1(ncc(cc1)C)NC(=S)NCCc1nccc(c1F)OCC
• Canonical SMILES: CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C
• InChI: InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)
• InChIKey: QOVMZMFNTIUFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
• IUPAC Traditional name: 1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
• Synonyms: 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA

Database IDs

• PubChem SID: 99444843; 160969415
• PubChem CID: 9547984

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.934898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0388005
• LogD (pH = 7.4): 3.048044
• Log P: 3.0482867
• Molar Refractivity: 93.7442 cm^3
• Polarizability: 35.137325 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.64
• LOG S: -4.9
• Solubility (Water): 4.20e-03 g/l

DETAILS

DrugBank - DB08372

Drug information: experimental