butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate

C22H24Cl2N2O4S — CID 19188471

IUPACbutyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H24Cl2N2O4S/c1-2-3-12-30-21(28)15-6-9-17(10-7-15)25-22(31)26-20(27)5-4-13-29-19-11-8-16(23)14-18(19)24/h6-11,14H,2-5,12-13H2,1H3,(H2,25,26,27,31)
InChIKeyKNFXPYTWWLIQDC-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.62
Rot. Bonds10

About butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate

butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate (PubChem CID 19188471) has the molecular formula C22H24Cl2N2O4S and a molecular weight of 483.42 g/mol. Its IUPAC name is butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
PubChem CID19188471
Molecular FormulaC22H24Cl2N2O4S
Molecular Weight483.42 g/mol
Exact Mass482.08
IUPAC Namebutyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H24Cl2N2O4S/c1-2-3-12-30-21(28)15-6-9-17(10-7-15)25-22(31)26-20(27)5-4-13-29-19-11-8-16(23)14-18(19)24/h6-11,14H,2-5,12-13H2,1H3,(H2,25,26,27,31)
InChIKeyKNFXPYTWWLIQDC-UHFFFAOYSA-N
XLogP5.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.62
H-Bond Donors ≤ 52
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-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
CID 3253432
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4501278
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate?
The IUPAC name of butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate (CID 19188471) is butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate.
What is the SMILES notation for butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate?
The canonical SMILES for butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate is CCCCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate?
The InChIKey is KNFXPYTWWLIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4S/c1-2-3-12-30-21(28)15-6-9-17(10-7-15)25-22(31)26-20(27)5-4-13-29-19-11-8-16(23)14-18(19)24/h6-11,14H,2-5,12-13H2,1H3,(H2,25,26,27,31).
What are the key properties of butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate?
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate has a molecular weight of 483.42 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate is sourced from PubChem (CID 19188471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).