2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

C22H18FN3O3S — CID 4950536

IUPAC2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C22H18FN3O3S/c23-19-9-5-4-8-18(19)21(28)24-22(30)26-25-20(27)14-29-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,25,27)(H2,24,26,28,30)
InChIKeyBRBOXYMKDIBCIO-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.21
Rot. Bonds5

About 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4950536) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4950536
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C22H18FN3O3S/c23-19-9-5-4-8-18(19)21(28)24-22(30)26-25-20(27)14-29-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,25,27)(H2,24,26,28,30)
InChIKeyBRBOXYMKDIBCIO-UHFFFAOYSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950468
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
2-(2-ethoxyethoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17123188
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231666
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175818

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4950536) is 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is O=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is BRBOXYMKDIBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-19-9-5-4-8-18(19)21(28)24-22(30)26-25-20(27)14-29-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,25,27)(H2,24,26,28,30).
What are the key properties of 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4950536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).