3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C26H24F3N3O4S — CID 43878311

IUPAC3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C26H24F3N3O4S/c1-2-35-12-13-36-22-11-4-7-18(15-22)24(34)32-25(37)31-20-9-3-6-17(14-20)23(33)30-21-10-5-8-19(16-21)26(27,28)29/h3-11,14-16H,2,12-13H2,1H3,(H,30,33)(H2,31,32,34,37)
InChIKeyYVTQSECYMSKFIU-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.50
Rot. Bonds9

About 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 43878311) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID43878311
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC Name3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C26H24F3N3O4S/c1-2-35-12-13-36-22-11-4-7-18(15-22)24(34)32-25(37)31-20-9-3-6-17(14-20)23(33)30-21-10-5-8-19(16-21)26(27,28)29/h3-11,14-16H,2,12-13H2,1H3,(H,30,33)(H2,31,32,34,37)
InChIKeyYVTQSECYMSKFIU-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

4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878308
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168288
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 43878311) is 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YVTQSECYMSKFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-2-35-12-13-36-22-11-4-7-18(15-22)24(34)32-25(37)31-20-9-3-6-17(14-20)23(33)30-21-10-5-8-19(16-21)26(27,28)29/h3-11,14-16H,2,12-13H2,1H3,(H,30,33)(H2,31,32,34,37).
What are the key properties of 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]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 3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 43878311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).