3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide

C21H15ClFN3O2S — CID 4629756

IUPAC3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H15ClFN3O2S/c22-15-3-1-2-14(12-15)20(28)24-17-8-10-18(11-9-17)25-21(29)26-19(27)13-4-6-16(23)7-5-13/h1-12H,(H,24,28)(H2,25,26,27,29)
InChIKeyCHFLSGDPVMJCMB-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.86
Rot. Bonds4

About 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide

3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide (PubChem CID 4629756) has the molecular formula C21H15ClFN3O2S and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
PubChem CID4629756
Molecular FormulaC21H15ClFN3O2S
Molecular Weight427.89 g/mol
Exact Mass427.06
IUPAC Name3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H15ClFN3O2S/c22-15-3-1-2-14(12-15)20(28)24-17-8-10-18(11-9-17)25-21(29)26-19(27)13-4-6-16(23)7-5-13/h1-12H,(H,24,28)(H2,25,26,27,29)
InChIKeyCHFLSGDPVMJCMB-UHFFFAOYSA-N
XLogP4.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.86
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-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28587912
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide (CID 4629756) is 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide is O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is CHFLSGDPVMJCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2S/c22-15-3-1-2-14(12-15)20(28)24-17-8-10-18(11-9-17)25-21(29)26-19(27)13-4-6-16(23)7-5-13/h1-12H,(H,24,28)(H2,25,26,27,29).
What are the key properties of 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide?
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide has a molecular weight of 427.89 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 4629756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).