4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

C23H26Cl2N4O5S — CID 4501278

IUPAC4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H26Cl2N4O5S/c1-2-33-17-8-6-16(7-9-17)26-21(31)11-12-22(32)28-29-23(35)27-20(30)4-3-13-34-19-10-5-15(24)14-18(19)25/h5-10,14H,2-4,11-13H2,1H3,(H,26,31)(H,28,32)(H2,27,29,30,35)
InChIKeyNXAZQASKRRIGMJ-UHFFFAOYSA-N
MW541.46 g/mol
LogP3.99
Rot. Bonds11

About 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 4501278) has the molecular formula C23H26Cl2N4O5S and a molecular weight of 541.46 g/mol. Its IUPAC name is 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID4501278
Molecular FormulaC23H26Cl2N4O5S
Molecular Weight541.46 g/mol
Exact Mass540.10
IUPAC Name4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H26Cl2N4O5S/c1-2-33-17-8-6-16(7-9-17)26-21(31)11-12-22(32)28-29-23(35)27-20(30)4-3-13-34-19-10-5-15(24)14-18(19)25/h5-10,14H,2-4,11-13H2,1H3,(H,26,31)(H,28,32)(H2,27,29,30,35)
InChIKeyNXAZQASKRRIGMJ-UHFFFAOYSA-N
XLogP3.99
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide
CID 4957804
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
4-(2,4-dichlorophenoxy)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]butanamide
CID 32943275
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (CID 4501278) is 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is NXAZQASKRRIGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O5S/c1-2-33-17-8-6-16(7-9-17)26-21(31)11-12-22(32)28-29-23(35)27-20(30)4-3-13-34-19-10-5-15(24)14-18(19)25/h5-10,14H,2-4,11-13H2,1H3,(H,26,31)(H,28,32)(H2,27,29,30,35).
What are the key properties of 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 541.46 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 4501278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).