O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate

C18H16F3NO2S — CID 139689777

IUPACO-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
SMILESCC(C)OC(=S)Cc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C18H16F3NO2S/c1-10(2)24-17(25)8-12-7-16(15(21)9-14(12)20)22-18(23)11-4-3-5-13(19)6-11/h3-7,9-10H,8H2,1-2H3,(H,22,23)
InChIKeyHIXFQNOHVUXDCL-UHFFFAOYSA-N
MW367.39 g/mol
LogP4.65
Rot. Bonds5

About O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate

O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate (PubChem CID 139689777) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate.

Molecular Properties

Compound NameO-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
PubChem CID139689777
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC NameO-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
SMILESCC(C)OC(=S)Cc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C18H16F3NO2S/c1-10(2)24-17(25)8-12-7-16(15(21)9-14(12)20)22-18(23)11-4-3-5-13(19)6-11/h3-7,9-10H,8H2,1-2H3,(H,22,23)
InChIKeyHIXFQNOHVUXDCL-UHFFFAOYSA-N
XLogP4.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
propan-2-yl 4-[(3-fluorobenzoyl)amino]benzoate
CID 2664505
butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate
CID 139690267
O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701655
2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
CID 139689724
propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
CID 139690021
N-(2-acetamidophenyl)-3-fluorobenzamide
CID 877390
3-fluoro-N-[4-(2-methylpropylamino)phenyl]benzamide
CID 112980338
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]ethanethioate
CID 139701644
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
3-fluoro-N-(2-hydroxy-4-methylphenyl)benzamide
CID 2112106
3-N-(2,4-difluorophenyl)-1-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057757

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate?
The IUPAC name of O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate (CID 139689777) is O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate.
What is the SMILES notation for O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate?
The canonical SMILES for O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate is CC(C)OC(=S)Cc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F.
What is the InChIKey of O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate?
The InChIKey is HIXFQNOHVUXDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-10(2)24-17(25)8-12-7-16(15(21)9-14(12)20)22-18(23)11-4-3-5-13(19)6-11/h3-7,9-10H,8H2,1-2H3,(H,22,23).
What are the key properties of O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate?
O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate has a molecular weight of 367.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate is sourced from PubChem (CID 139689777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).