N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide

C23H18Cl2FN3O2S — CID 26167391

IUPACN-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
SMILESO=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C23H18Cl2FN3O2S/c24-18-7-2-1-4-14(18)8-11-21(30)29-23(32)28-16-6-3-5-15(12-16)22(31)27-17-9-10-20(26)19(25)13-17/h1-7,9-10,12-13H,8,11H2,(H,27,31)(H2,28,29,30,32)
InChIKeyKXQCVUNTTSKGFD-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.83
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide

N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide (PubChem CID 26167391) has the molecular formula C23H18Cl2FN3O2S and a molecular weight of 490.39 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
PubChem CID26167391
Molecular FormulaC23H18Cl2FN3O2S
Molecular Weight490.39 g/mol
Exact Mass489.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
SMILESO=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C23H18Cl2FN3O2S/c24-18-7-2-1-4-14(18)8-11-21(30)29-23(32)28-16-6-3-5-15(12-16)22(31)27-17-9-10-20(26)19(25)13-17/h1-7,9-10,12-13H,8,11H2,(H,27,31)(H2,28,29,30,32)
InChIKeyKXQCVUNTTSKGFD-UHFFFAOYSA-N
XLogP5.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.83
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-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 28639103
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306
N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318
N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419
N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide
CID 43878146
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167264
3-(butanoylamino)-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166630
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide (CID 26167391) is N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide is O=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The InChIKey is KXQCVUNTTSKGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2S/c24-18-7-2-1-4-14(18)8-11-21(30)29-23(32)28-16-6-3-5-15(12-16)22(31)27-17-9-10-20(26)19(25)13-17/h1-7,9-10,12-13H,8,11H2,(H,27,31)(H2,28,29,30,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide has a molecular weight of 490.39 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide is sourced from PubChem (CID 26167391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).