4-(4-ethylpiperazin-1-yl)-3-fluorobenzene-1-carbothioamide

• ChemBase ID: 281667
• Molecular Formular: C13H18FN3S
• Molecular Mass: 267.3655232
• Monoisotopic Mass: 267.12054681
• SMILES: N1(c2c(cc(C(=S)N)cc2)F)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1F)C(=S)N
• InChI: InChI=1S/C13H18FN3S/c1-2-16-5-7-17(8-6-16)12-4-3-10(13(15)18)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H2,15,18)
• InChIKey: KMCKYRVQHQFOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzene-1-carbothioamide
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzenecarbothioamide
• Synonyms: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzene-1-carbothioamide

Database IDs

• MDL Number: MFCD12110447
• PubChem SID: 180667198
• PubChem CID: 43657837

CALCULATED PROPERTIES

• Acid pKa: 12.670588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27793863
• LogD (pH = 7.4): 1.8697137
• Log P: 2.1684291
• Molar Refractivity: 78.571 cm^3
• Polarizability: 29.166624 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.479

Product Information

• Purity: 95%