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

• ChemBase ID: 5416
• Molecular Formular: C16H16FN5OS
• Molecular Mass: 345.3945432
• Monoisotopic Mass: 345.10595938
• SMILES: c1(ncc(cc1)C#N)NC(=S)NCCc1nccc(c1F)OCC
• Canonical SMILES: CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C#N
• InChI: InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)
• InChIKey: PQSCCWFMTRVFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
• IUPAC Traditional name: 3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
• Synonyms: N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA

Database IDs

• PubChem SID: 99444252; 160968844
• PubChem CID: 3000505

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.85938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3847406
• LogD (pH = 7.4): 2.3907368
• Log P: 2.3909616
• Molar Refractivity: 94.4246 cm^3
• Polarizability: 35.221436 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -4.55
• Solubility (Water): 9.67e-03 g/l

DETAILS

DrugBank - DB07781

Drug information: experimental