ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate

C20H28N2O4S — CID 17231101

IUPACethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2cccc(OC(C)CC)c2)CC1
InChIInChI=1S/C20H28N2O4S/c1-4-14(3)26-17-8-6-7-16(13-17)18(23)21-20(27)22-11-9-15(10-12-22)19(24)25-5-2/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,21,23,27)
InChIKeyOKQXDDNGRPXGJT-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.15
Rot. Bonds6

About ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate

ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 17231101) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID17231101
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Nameethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2cccc(OC(C)CC)c2)CC1
InChIInChI=1S/C20H28N2O4S/c1-4-14(3)26-17-8-6-7-16(13-17)18(23)21-20(27)22-11-9-15(10-12-22)19(24)25-5-2/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,21,23,27)
InChIKeyOKQXDDNGRPXGJT-UHFFFAOYSA-N
XLogP3.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029
ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231078
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
CID 6457246
ethyl 1-[2-(3-methylphenoxy)propanoyl]piperidine-4-carboxylate
CID 78784294
4-butan-2-yloxy-N-(morpholine-4-carbothioyl)benzamide
CID 17141521
ethyl 1-[2-(3-propan-2-yloxyanilino)acetyl]piperidine-4-carboxylate
CID 54830182

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate (CID 17231101) is ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC(=O)c2cccc(OC(C)CC)c2)CC1.
What is the InChIKey of ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is OKQXDDNGRPXGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-4-14(3)26-17-8-6-7-16(13-17)18(23)21-20(27)22-11-9-15(10-12-22)19(24)25-5-2/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,21,23,27).
What are the key properties of ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 17231101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).