2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide

C22H18FN3O3S — CID 17231666

IUPAC2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
SMILESO=C(COc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2ccccc2F)c1
InChIInChI=1S/C22H18FN3O3S/c23-19-12-5-4-11-18(19)21(28)26-22(30)25-16-8-6-7-15(13-16)24-20(27)14-29-17-9-2-1-3-10-17/h1-13H,14H2,(H,24,27)(H2,25,26,28,30)
InChIKeyPLDMWUYVGGFHMP-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.97
Rot. Bonds6

About 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide

2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 17231666) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID17231666
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
SMILESO=C(COc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2ccccc2F)c1
InChIInChI=1S/C22H18FN3O3S/c23-19-12-5-4-11-18(19)21(28)26-22(30)25-16-8-6-7-15(13-16)24-20(27)14-29-17-9-2-1-3-10-17/h1-13H,14H2,(H,24,27)(H2,25,26,28,30)
InChIKeyPLDMWUYVGGFHMP-UHFFFAOYSA-N
XLogP3.97
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 4958343
2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133406
3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231611
N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17231715
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91682964
N-[3-[(2-bromoacetyl)amino]phenyl]-2-phenoxyacetamide
CID 46736695
2-fluoro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6015269
3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17231683

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide (CID 17231666) is 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide is O=C(COc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2ccccc2F)c1.
What is the InChIKey of 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is PLDMWUYVGGFHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-19-12-5-4-11-18(19)21(28)26-22(30)25-16-8-6-7-15(13-16)24-20(27)14-29-17-9-2-1-3-10-17/h1-13H,14H2,(H,24,27)(H2,25,26,28,30).
What are the key properties of 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17231666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).