4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide

C20H22Cl2N2O4S — CID 17340529

IUPAC4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
SMILESCOCCOc1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O4S/c1-26-11-12-27-16-7-5-15(6-8-16)23-20(29)24-19(25)3-2-10-28-18-9-4-14(21)13-17(18)22/h4-9,13H,2-3,10-12H2,1H3,(H2,23,24,25,29)
InChIKeyMNRAFGPMHFCLFI-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.69
Rot. Bonds10

About 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide (PubChem CID 17340529) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
PubChem CID17340529
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC Name4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
SMILESCOCCOc1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O4S/c1-26-11-12-27-16-7-5-15(6-8-16)23-20(29)24-19(25)3-2-10-28-18-9-4-14(21)13-17(18)22/h4-9,13H,2-3,10-12H2,1H3,(H2,23,24,25,29)
InChIKeyMNRAFGPMHFCLFI-UHFFFAOYSA-N
XLogP4.69
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.69
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

N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4501278
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide
CID 19188466
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
CID 3256034
4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide (CID 17340529) is 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide is COCCOc1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide?
The InChIKey is MNRAFGPMHFCLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c1-26-11-12-27-16-7-5-15(6-8-16)23-20(29)24-19(25)3-2-10-28-18-9-4-14(21)13-17(18)22/h4-9,13H,2-3,10-12H2,1H3,(H2,23,24,25,29).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide has a molecular weight of 457.38 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 17340529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).