propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate

C18H23Cl2N3O5S — CID 4933729

IUPACpropyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H23Cl2N3O5S/c1-2-9-28-17(26)8-7-15(24)21-18(29)23-22-16(25)4-3-10-27-14-6-5-12(19)11-13(14)20/h5-6,11H,2-4,7-10H2,1H3,(H,22,25)(H2,21,23,24,29)
InChIKeyOGIYNPKYLDJVLQ-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.91
Rot. Bonds10

About propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate

propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4933729) has the molecular formula C18H23Cl2N3O5S and a molecular weight of 464.37 g/mol. Its IUPAC name is propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
PubChem CID4933729
Molecular FormulaC18H23Cl2N3O5S
Molecular Weight464.37 g/mol
Exact Mass463.07
IUPAC Namepropyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H23Cl2N3O5S/c1-2-9-28-17(26)8-7-15(24)21-18(29)23-22-16(25)4-3-10-27-14-6-5-12(19)11-13(14)20/h5-6,11H,2-4,7-10H2,1H3,(H,22,25)(H2,21,23,24,29)
InChIKeyOGIYNPKYLDJVLQ-UHFFFAOYSA-N
XLogP2.91
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.91
H-Bond Donors ≤ 53
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

N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4501278
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
CID 3253432
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
CID 4500973

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate (CID 4933729) is propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is OGIYNPKYLDJVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O5S/c1-2-9-28-17(26)8-7-15(24)21-18(29)23-22-16(25)4-3-10-27-14-6-5-12(19)11-13(14)20/h5-6,11H,2-4,7-10H2,1H3,(H,22,25)(H2,21,23,24,29).
What are the key properties of propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 464.37 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).