dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

C29H43Cl2N3O5S — CID 17086495

IUPACdodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H43Cl2N3O5S/c1-2-3-4-5-6-7-8-9-10-11-18-39-27(36)21-24-28(37)32-16-17-34(24)29(40)33-26(35)13-12-19-38-25-15-14-22(30)20-23(25)31/h14-15,20,24H,2-13,16-19,21H2,1H3,(H,32,37)(H,33,35,40)
InChIKeyQGPMKJGJCZITAB-UHFFFAOYSA-N
MW616.65 g/mol
LogP6.21
Rot. Bonds18

About dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17086495) has the molecular formula C29H43Cl2N3O5S and a molecular weight of 616.65 g/mol. Its IUPAC name is dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17086495
Molecular FormulaC29H43Cl2N3O5S
Molecular Weight616.65 g/mol
Exact Mass615.23
IUPAC Namedodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H43Cl2N3O5S/c1-2-3-4-5-6-7-8-9-10-11-18-39-27(36)21-24-28(37)32-16-17-34(24)29(40)33-26(35)13-12-19-38-25-15-14-22(30)20-23(25)31/h14-15,20,24H,2-13,16-19,21H2,1H3,(H,32,37)(H,33,35,40)
InChIKeyQGPMKJGJCZITAB-UHFFFAOYSA-N
XLogP6.21
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

butyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959227
dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086477
butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959208
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094191
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17086495) is dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is QGPMKJGJCZITAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43Cl2N3O5S/c1-2-3-4-5-6-7-8-9-10-11-18-39-27(36)21-24-28(37)32-16-17-34(24)29(40)33-26(35)13-12-19-38-25-15-14-22(30)20-23(25)31/h14-15,20,24H,2-13,16-19,21H2,1H3,(H,32,37)(H,33,35,40).
What are the key properties of dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 616.65 g/mol, XLogP of 6.21, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17086495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).