N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

• ChemBase ID: 6282
• Molecular Formular: C17H18ClNO2S
• Molecular Mass: 335.84832
• Monoisotopic Mass: 335.0746775
• SMILES: c1c(ccc(c1OCC=C(C)C)Cl)NC(=S)c1c(occ1)C
• Canonical SMILES: CC(=CCOc1cc(ccc1Cl)NC(=S)c1ccoc1C)C
• InChI: InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
• InChIKey: YZHIXLCGPOTQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide
• IUPAC Traditional name: N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide
• Synonyms: 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE

Database IDs

• PubChem SID: 162103463
• PubChem CID: 3000926

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.848623
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1024246
• LogD (pH = 7.4): 5.1022797
• Log P: 5.1024265
• Molar Refractivity: 97.6317 cm^3
• Polarizability: 36.47191 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.07
• LOG S: -4.44
• Solubility (Water): 1.23e-02 g/l

DETAILS

DrugBank - DB08679

Drug information: experimental