ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate

C18H24BrN3O3S — CID 4067987

IUPACethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C18H24BrN3O3S/c1-4-25-18(24)22-7-5-14(6-8-22)20-21-17(23)11-26-16-10-12(2)15(19)9-13(16)3/h9-10H,4-8,11H2,1-3H3,(H,21,23)
InChIKeyCGECVZOMAQQYGF-UHFFFAOYSA-N
MW442.38 g/mol
LogP3.88
Rot. Bonds5

About ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate

ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate (PubChem CID 4067987) has the molecular formula C18H24BrN3O3S and a molecular weight of 442.38 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate
PubChem CID4067987
Molecular FormulaC18H24BrN3O3S
Molecular Weight442.38 g/mol
Exact Mass441.07
IUPAC Nameethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C18H24BrN3O3S/c1-4-25-18(24)22-7-5-14(6-8-22)20-21-17(23)11-26-16-10-12(2)15(19)9-13(16)3/h9-10H,4-8,11H2,1-3H3,(H,21,23)
InChIKeyCGECVZOMAQQYGF-UHFFFAOYSA-N
XLogP3.88
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate (CID 4067987) is ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate?
The InChIKey is CGECVZOMAQQYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3S/c1-4-25-18(24)22-7-5-14(6-8-22)20-21-17(23)11-26-16-10-12(2)15(19)9-13(16)3/h9-10H,4-8,11H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate?
ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate has a molecular weight of 442.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate is sourced from PubChem (CID 4067987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).