3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide

C25H24FN3O3S — CID 26159794

IUPAC3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C25H24FN3O3S/c1-2-3-15-32-22-13-7-17(8-14-22)23(30)29-25(33)28-21-6-4-5-18(16-21)24(31)27-20-11-9-19(26)10-12-20/h4-14,16H,2-3,15H2,1H3,(H,27,31)(H2,28,29,30,33)
InChIKeyXDVWXVAAJFMEQE-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.38
Rot. Bonds8

About 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide

3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide (PubChem CID 26159794) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
PubChem CID26159794
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C25H24FN3O3S/c1-2-3-15-32-22-13-7-17(8-14-22)23(30)29-25(33)28-21-6-4-5-18(16-21)24(31)27-20-11-9-19(26)10-12-20/h4-14,16H,2-3,15H2,1H3,(H,27,31)(H2,28,29,30,33)
InChIKeyXDVWXVAAJFMEQE-UHFFFAOYSA-N
XLogP5.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.38
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

2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide (CID 26159794) is 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The InChIKey is XDVWXVAAJFMEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-2-3-15-32-22-13-7-17(8-14-22)23(30)29-25(33)28-21-6-4-5-18(16-21)24(31)27-20-11-9-19(26)10-12-20/h4-14,16H,2-3,15H2,1H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide?
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide has a molecular weight of 465.55 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 26159794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).