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

C28H28F3N3O3S — CID 43887334

IUPAC4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C28H28F3N3O3S/c1-2-3-4-5-17-37-24-15-11-20(12-16-24)26(36)34-27(38)33-22-13-9-19(10-14-22)25(35)32-23-8-6-7-21(18-23)28(29,30)31/h6-16,18H,2-5,17H2,1H3,(H,32,35)(H2,33,34,36,38)
InChIKeyWOXSYQALYLHFBQ-UHFFFAOYSA-N
MW543.61 g/mol
LogP7.04
Rot. Bonds10

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

4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 43887334) has the molecular formula C28H28F3N3O3S and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID43887334
Molecular FormulaC28H28F3N3O3S
Molecular Weight543.61 g/mol
Exact Mass543.18
IUPAC Name4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C28H28F3N3O3S/c1-2-3-4-5-17-37-24-15-11-20(12-16-24)26(36)34-27(38)33-22-13-9-19(10-14-22)25(35)32-23-8-6-7-21(18-23)28(29,30)31/h6-16,18H,2-5,17H2,1H3,(H,32,35)(H2,33,34,36,38)
InChIKeyWOXSYQALYLHFBQ-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

3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 43887334) is 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WOXSYQALYLHFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3S/c1-2-3-4-5-17-37-24-15-11-20(12-16-24)26(36)34-27(38)33-22-13-9-19(10-14-22)25(35)32-23-8-6-7-21(18-23)28(29,30)31/h6-16,18H,2-5,17H2,1H3,(H,32,35)(H2,33,34,36,38).
What are the key properties of 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[(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 4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 43887334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).