2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

C22H19FN2O3S — CID 4958343

IUPAC2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCOc2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C22H19FN2O3S/c23-20-9-5-4-8-19(20)21(26)25-22(29)24-16-10-12-18(13-11-16)28-15-14-27-17-6-2-1-3-7-17/h1-13H,14-15H2,(H2,24,25,26,29)
InChIKeyPBPQHRNJTRNWLY-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.41
Rot. Bonds7

About 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 4958343) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID4958343
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCOc2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C22H19FN2O3S/c23-20-9-5-4-8-19(20)21(26)25-22(29)24-16-10-12-18(13-11-16)28-15-14-27-17-6-2-1-3-7-17/h1-13H,14-15H2,(H2,24,25,26,29)
InChIKeyPBPQHRNJTRNWLY-UHFFFAOYSA-N
XLogP4.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 17340482
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231666
2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133406
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
2-fluoro-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 833904
2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1298874
2-ethoxy-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17130749

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 4958343) is 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(OCCOc2ccccc2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is PBPQHRNJTRNWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c23-20-9-5-4-8-19(20)21(26)25-22(29)24-16-10-12-18(13-11-16)28-15-14-27-17-6-2-1-3-7-17/h1-13H,14-15H2,(H2,24,25,26,29).
What are the key properties of 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 410.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4958343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).