ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate

C20H28N2O5S — CID 17231092

IUPACethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOCCOc1ccc(C(=O)NC(=S)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C20H28N2O5S/c1-3-25-13-14-27-17-7-5-15(6-8-17)18(23)21-20(28)22-11-9-16(10-12-22)19(24)26-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,21,23,28)
InChIKeyJQIFJLLVRJLLCU-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.39
Rot. Bonds8

About ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate

ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate (PubChem CID 17231092) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
PubChem CID17231092
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Nameethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOCCOc1ccc(C(=O)NC(=S)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C20H28N2O5S/c1-3-25-13-14-27-17-7-5-15(6-8-17)18(23)21-20(28)22-11-9-16(10-12-22)19(24)26-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,21,23,28)
InChIKeyJQIFJLLVRJLLCU-UHFFFAOYSA-N
XLogP2.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231052
ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231101
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231078
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
N-(cyclohexylcarbamothioyl)-4-(2-ethoxyethoxy)benzamide
CID 17112920

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate (CID 17231092) is ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate is CCOCCOc1ccc(C(=O)NC(=S)N2CCC(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is JQIFJLLVRJLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-3-25-13-14-27-17-7-5-15(6-8-17)18(23)21-20(28)22-11-9-16(10-12-22)19(24)26-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,21,23,28).
What are the key properties of ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 17231092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).