3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C28H28F3N3O3S — CID 43878275

IUPAC3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H28F3N3O3S/c1-2-3-4-5-16-37-24-14-12-19(13-15-24)25(35)34-27(38)33-22-10-6-8-20(17-22)26(36)32-23-11-7-9-21(18-23)28(29,30)31/h6-15,17-18H,2-5,16H2,1H3,(H,32,36)(H2,33,34,35,38)
InChIKeyAIOMBQCQLLXZNQ-UHFFFAOYSA-N
MW543.61 g/mol
LogP7.04
Rot. Bonds10

About 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 43878275) has the molecular formula C28H28F3N3O3S and a molecular weight of 543.61 g/mol. Its IUPAC name is 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID43878275
Molecular FormulaC28H28F3N3O3S
Molecular Weight543.61 g/mol
Exact Mass543.18
IUPAC Name3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H28F3N3O3S/c1-2-3-4-5-16-37-24-14-12-19(13-15-24)25(35)34-27(38)33-22-10-6-8-20(17-22)26(36)32-23-11-7-9-21(18-23)28(29,30)31/h6-15,17-18H,2-5,16H2,1H3,(H,32,36)(H2,33,34,35,38)
InChIKeyAIOMBQCQLLXZNQ-UHFFFAOYSA-N
XLogP7.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844272
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 43878275) is 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AIOMBQCQLLXZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3S/c1-2-3-4-5-16-37-24-14-12-19(13-15-24)25(35)34-27(38)33-22-10-6-8-20(17-22)26(36)32-23-11-7-9-21(18-23)28(29,30)31/h6-15,17-18H,2-5,16H2,1H3,(H,32,36)(H2,33,34,35,38).
What are the key properties of 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 543.61 g/mol, XLogP of 7.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 43878275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).