N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide

C19H20F3NO2S — CID 162573074

IUPACN-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide
SMILESC/C=C/C(F)(F)c1c(F)cccc1NC(=S)C1=C(O)CCCCCC1=O
InChIInChI=1S/C19H20F3NO2S/c1-2-11-19(21,22)17-12(20)7-6-8-13(17)23-18(26)16-14(24)9-4-3-5-10-15(16)25/h2,6-8,11,24H,3-5,9-10H2,1H3,(H,23,26)/b11-2+,16-14?
InChIKeyWKJNZSDBNGTPPO-XYCQATJDSA-N
MW383.44 g/mol
LogP5.58
Rot. Bonds4

About N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide

N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide (PubChem CID 162573074) has the molecular formula C19H20F3NO2S and a molecular weight of 383.44 g/mol. Its IUPAC name is N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide.

Molecular Properties

Compound NameN-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide
PubChem CID162573074
Molecular FormulaC19H20F3NO2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC NameN-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide
SMILESC/C=C/C(F)(F)c1c(F)cccc1NC(=S)C1=C(O)CCCCCC1=O
InChIInChI=1S/C19H20F3NO2S/c1-2-11-19(21,22)17-12(20)7-6-8-13(17)23-18(26)16-14(24)9-4-3-5-10-15(16)25/h2,6-8,11,24H,3-5,9-10H2,1H3,(H,23,26)/b11-2+,16-14?
InChIKeyWKJNZSDBNGTPPO-XYCQATJDSA-N
XLogP5.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide?
The IUPAC name of N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide (CID 162573074) is N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide.
What is the SMILES notation for N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide?
The canonical SMILES for N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide is C/C=C/C(F)(F)c1c(F)cccc1NC(=S)C1=C(O)CCCCCC1=O.
What is the InChIKey of N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide?
The InChIKey is WKJNZSDBNGTPPO-XYCQATJDSA-N. The full InChI is InChI=1S/C19H20F3NO2S/c1-2-11-19(21,22)17-12(20)7-6-8-13(17)23-18(26)16-14(24)9-4-3-5-10-15(16)25/h2,6-8,11,24H,3-5,9-10H2,1H3,(H,23,26)/b11-2+,16-14?.
What are the key properties of N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide?
N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide has a molecular weight of 383.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-1,1-difluorobut-2-enyl]-3-fluorophenyl]-2-hydroxy-8-oxocyclooctene-1-carbothioamide is sourced from PubChem (CID 162573074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).