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

C20H28N2O4S — CID 17231052

IUPACethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCCCOc1ccccc1C(=O)NC(=S)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C20H28N2O4S/c1-3-5-14-26-17-9-7-6-8-16(17)18(23)21-20(27)22-12-10-15(11-13-22)19(24)25-4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H,21,23,27)
InChIKeyQWKBJDSRLNGBBG-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.16
Rot. Bonds7

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

ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 17231052) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID17231052
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Nameethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCCCOc1ccccc1C(=O)NC(=S)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C20H28N2O4S/c1-3-5-14-26-17-9-7-6-8-16(17)18(23)21-20(27)22-12-10-15(11-13-22)19(24)25-4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H,21,23,27)
InChIKeyQWKBJDSRLNGBBG-UHFFFAOYSA-N
XLogP3.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4941482
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4942565
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide
CID 19628425
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
2-(2-phenylethoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 19628412
butyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91715326
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate (CID 17231052) is ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate is CCCCOc1ccccc1C(=O)NC(=S)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is QWKBJDSRLNGBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-3-5-14-26-17-9-7-6-8-16(17)18(23)21-20(27)22-12-10-15(11-13-22)19(24)25-4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H,21,23,27).
What are the key properties of ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 17231052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).