3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide

C21H16FN3O2S — CID 26159726

IUPAC3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C21H16FN3O2S/c22-16-9-11-17(12-10-16)23-20(27)15-7-4-8-18(13-15)24-21(28)25-19(26)14-5-2-1-3-6-14/h1-13H,(H,23,27)(H2,24,25,26,28)
InChIKeyFDXHYDHPPLSAQG-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.20
Rot. Bonds4

About 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide

3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide (PubChem CID 26159726) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
PubChem CID26159726
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C21H16FN3O2S/c22-16-9-11-17(12-10-16)23-20(27)15-7-4-8-18(13-15)24-21(28)25-19(26)14-5-2-1-3-6-14/h1-13H,(H,23,27)(H2,24,25,26,28)
InChIKeyFDXHYDHPPLSAQG-UHFFFAOYSA-N
XLogP4.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 26159832
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
4-fluoro-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 815847
N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791215
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806

Frequently Asked Questions

What is the IUPAC name of 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide (CID 26159726) is 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide is O=C(NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide?
The InChIKey is FDXHYDHPPLSAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-16-9-11-17(12-10-16)23-20(27)15-7-4-8-18(13-15)24-21(28)25-19(26)14-5-2-1-3-6-14/h1-13H,(H,23,27)(H2,24,25,26,28).
What are the key properties of 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide?
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide has a molecular weight of 393.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 26159726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).