3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide

C16H14F2N2O3S — CID 87640488

IUPAC3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O3S/c17-13-6-3-11(9-14(13)18)15(21)19-7-8-23-12-4-1-10(2-5-12)16(24)20-22/h1-6,9,22H,7-8H2,(H,19,21)(H,20,24)
InChIKeyBQYINHXCGZHVSV-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.43
Rot. Bonds6

About 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide

3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide (PubChem CID 87640488) has the molecular formula C16H14F2N2O3S and a molecular weight of 352.36 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
PubChem CID87640488
Molecular FormulaC16H14F2N2O3S
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC Name3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O3S/c17-13-6-3-11(9-14(13)18)15(21)19-7-8-23-12-4-1-10(2-5-12)16(24)20-22/h1-6,9,22H,7-8H2,(H,19,21)(H,20,24)
InChIKeyBQYINHXCGZHVSV-UHFFFAOYSA-N
XLogP2.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 30349624
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide
CID 87641499
3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide
CID 113102457
3,4-difluoro-N-[2-(2-fluorophenoxy)ethyl]benzamide
CID 113099201
4-[(carbamoylamino)methyl]-N-[2-(3,4-difluorophenoxy)ethyl]benzamide
CID 56803329
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
CID 87641192
N-[2-(4-chlorophenoxy)ethyl]-3-fluorobenzamide
CID 92748915
3-fluoro-4-methoxy-N-[3-(4-methoxyphenoxy)propyl]benzamide
CID 86836580
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
CID 87641341
4-amino-3,5-difluoro-N-(2-phenoxyethyl)benzamide
CID 63185424
N-[2-(3,4-difluorophenoxy)ethyl]-4-(2H-tetrazol-5-yl)benzamide
CID 56782452
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide (CID 87640488) is 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide is O=C(NCCOc1ccc(C(=S)NO)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide?
The InChIKey is BQYINHXCGZHVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3S/c17-13-6-3-11(9-14(13)18)15(21)19-7-8-23-12-4-1-10(2-5-12)16(24)20-22/h1-6,9,22H,7-8H2,(H,19,21)(H,20,24).
What are the key properties of 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide?
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide has a molecular weight of 352.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide is sourced from PubChem (CID 87640488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).