2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide

C26H24F3N3O4S — CID 43878308

IUPAC2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F3N3O4S/c1-2-35-13-14-36-22-12-4-3-11-21(22)24(34)32-25(37)31-19-9-5-7-17(15-19)23(33)30-20-10-6-8-18(16-20)26(27,28)29/h3-12,15-16H,2,13-14H2,1H3,(H,30,33)(H2,31,32,34,37)
InChIKeyQAZCGGNXACBFFZ-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.50
Rot. Bonds9

About 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide

2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 43878308) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID43878308
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC Name2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F3N3O4S/c1-2-35-13-14-36-22-12-4-3-11-21(22)24(34)32-25(37)31-19-9-5-7-17(15-19)23(33)30-20-10-6-8-18(16-20)26(27,28)29/h3-12,15-16H,2,13-14H2,1H3,(H,30,33)(H2,31,32,34,37)
InChIKeyQAZCGGNXACBFFZ-UHFFFAOYSA-N
XLogP5.50
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 26159832
2-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593348
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
2-(2-ethoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123746
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
3-[[2-[2-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844474
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878294

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide (CID 43878308) is 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is QAZCGGNXACBFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-2-35-13-14-36-22-12-4-3-11-21(22)24(34)32-25(37)31-19-9-5-7-17(15-19)23(33)30-20-10-6-8-18(16-20)26(27,28)29/h3-12,15-16H,2,13-14H2,1H3,(H,30,33)(H2,31,32,34,37).
What are the key properties of 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 531.56 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43878308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).