dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C26H37Cl2N3O4S — CID 17086477

IUPACdodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H37Cl2N3O4S/c1-2-3-4-5-6-7-8-9-10-11-16-35-23(32)18-22-25(34)29-14-15-31(22)26(36)30-24(33)20-13-12-19(27)17-21(20)28/h12-13,17,22H,2-11,14-16,18H2,1H3,(H,29,34)(H,30,33,36)
InChIKeyULKOMESOPHBECF-UHFFFAOYSA-N
MW558.57 g/mol
LogP5.66
Rot. Bonds14

About dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17086477) has the molecular formula C26H37Cl2N3O4S and a molecular weight of 558.57 g/mol. Its IUPAC name is dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17086477
Molecular FormulaC26H37Cl2N3O4S
Molecular Weight558.57 g/mol
Exact Mass557.19
IUPAC Namedodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H37Cl2N3O4S/c1-2-3-4-5-6-7-8-9-10-11-16-35-23(32)18-22-25(34)29-14-15-31(22)26(36)30-24(33)20-13-12-19(27)17-21(20)28/h12-13,17,22H,2-11,14-16,18H2,1H3,(H,29,34)(H,30,33,36)
InChIKeyULKOMESOPHBECF-UHFFFAOYSA-N
XLogP5.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.66
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'}

Analyze dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959208
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086495
2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045408
butyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959227
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
decyl 2-[1-[(5-bromo-2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094605
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17086477) is dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is ULKOMESOPHBECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N3O4S/c1-2-3-4-5-6-7-8-9-10-11-16-35-23(32)18-22-25(34)29-14-15-31(22)26(36)30-24(33)20-13-12-19(27)17-21(20)28/h12-13,17,22H,2-11,14-16,18H2,1H3,(H,29,34)(H,30,33,36).
What are the key properties of dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 558.57 g/mol, XLogP of 5.66, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17086477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).