4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

C22H18FN3O3S — CID 4933343

IUPAC4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H18FN3O3S/c23-18-10-6-16(7-11-18)20(27)24-22(30)26-25-21(28)17-8-12-19(13-9-17)29-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,28)(H2,24,26,27,30)
InChIKeyWBOAVFLFZMMPFL-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.35
Rot. Bonds5

About 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4933343) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4933343
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H18FN3O3S/c23-18-10-6-16(7-11-18)20(27)24-22(30)26-25-21(28)17-8-12-19(13-9-17)29-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,28)(H2,24,26,27,30)
InChIKeyWBOAVFLFZMMPFL-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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

4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4954822
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
4-phenylmethoxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3322125
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4933343) is 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is WBOAVFLFZMMPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-18-10-6-16(7-11-18)20(27)24-22(30)26-25-21(28)17-8-12-19(13-9-17)29-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,28)(H2,24,26,27,30).
What are the key properties of 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4933343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).