3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C24H19ClF3N3O2S — CID 26168311

IUPAC3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H19ClF3N3O2S/c25-20-10-2-1-5-15(20)11-12-21(32)31-23(34)30-18-8-3-6-16(13-18)22(33)29-19-9-4-7-17(14-19)24(26,27)28/h1-10,13-14H,11-12H2,(H,29,33)(H2,30,31,32,34)
InChIKeyGNDKQGXWHVEMGC-UHFFFAOYSA-N
MW505.95 g/mol
LogP6.06
Rot. Bonds6

About 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 26168311) has the molecular formula C24H19ClF3N3O2S and a molecular weight of 505.95 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID26168311
Molecular FormulaC24H19ClF3N3O2S
Molecular Weight505.95 g/mol
Exact Mass505.08
IUPAC Name3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H19ClF3N3O2S/c25-20-10-2-1-5-15(20)11-12-21(32)31-23(34)30-18-8-3-6-16(13-18)22(33)29-19-9-4-7-17(14-19)24(26,27)28/h1-10,13-14H,11-12H2,(H,29,33)(H2,30,31,32,34)
InChIKeyGNDKQGXWHVEMGC-UHFFFAOYSA-N
XLogP6.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 56.06
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

N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
3-[(2-phenylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168214
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
3-[[2-(2-chlorophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18289509
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 28639103
N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318
3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795446
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395
3-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844505
N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419
3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54786676
4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639647

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 26168311) is 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GNDKQGXWHVEMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O2S/c25-20-10-2-1-5-15(20)11-12-21(32)31-23(34)30-18-8-3-6-16(13-18)22(33)29-19-9-4-7-17(14-19)24(26,27)28/h1-10,13-14H,11-12H2,(H,29,33)(H2,30,31,32,34).
What are the key properties of 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 505.95 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 26168311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).