4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide

C14H10F3NOS — CID 43554779

IUPAC4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H10F3NOS/c15-11-4-3-10(6-13(11)17)19-7-9-2-1-8(14(18)20)5-12(9)16/h1-6H,7H2,(H2,18,20)
InChIKeyAGPRINKYZRIJCT-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.32
Rot. Bonds4

About 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide

4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 43554779) has the molecular formula C14H10F3NOS and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
PubChem CID43554779
Molecular FormulaC14H10F3NOS
Molecular Weight297.30 g/mol
Exact Mass297.04
IUPAC Name4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H10F3NOS/c15-11-4-3-10(6-13(11)17)19-7-9-2-1-8(14(18)20)5-12(9)16/h1-6H,7H2,(H2,18,20)
InChIKeyAGPRINKYZRIJCT-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-[(3,4-difluorophenoxy)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43554799
4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide
CID 29032962
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
CID 43554777
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 107169335
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-[(3-bromo-4-fluorophenoxy)methyl]-3-fluorobenzamide
CID 83231247
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide (CID 43554779) is 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(COc2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is AGPRINKYZRIJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NOS/c15-11-4-3-10(6-13(11)17)19-7-9-2-1-8(14(18)20)5-12(9)16/h1-6H,7H2,(H2,18,20).
What are the key properties of 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 297.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43554779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).