ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate

C20H21ClN2O4S — CID 19188836

IUPACethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-2-26-19(25)14-5-9-16(10-6-14)22-20(28)23-18(24)4-3-13-27-17-11-7-15(21)8-12-17/h5-12H,2-4,13H2,1H3,(H2,22,23,24,28)
InChIKeyWDGHFMRLCLMFKL-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.19
Rot. Bonds8

About ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate

ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate (PubChem CID 19188836) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
PubChem CID19188836
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Nameethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-2-26-19(25)14-5-9-16(10-6-14)22-20(28)23-18(24)4-3-13-27-17-11-7-15(21)8-12-17/h5-12H,2-4,13H2,1H3,(H2,22,23,24,28)
InChIKeyWDGHFMRLCLMFKL-UHFFFAOYSA-N
XLogP4.19
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.19
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

propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 4632527
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate (CID 19188836) is ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate?
The InChIKey is WDGHFMRLCLMFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-2-26-19(25)14-5-9-16(10-6-14)22-20(28)23-18(24)4-3-13-27-17-11-7-15(21)8-12-17/h5-12H,2-4,13H2,1H3,(H2,22,23,24,28).
What are the key properties of ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate?
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate has a molecular weight of 420.92 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate is sourced from PubChem (CID 19188836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).