ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate

C18H23ClN2O3S — CID 17231108

IUPACethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)CCc2ccccc2Cl)CC1
InChIInChI=1S/C18H23ClN2O3S/c1-2-24-17(23)14-9-11-21(12-10-14)18(25)20-16(22)8-7-13-5-3-4-6-15(13)19/h3-6,14H,2,7-12H2,1H3,(H,20,22,25)
InChIKeyNCDCSVQMIMWXMJ-UHFFFAOYSA-N
MW382.91 g/mol
LogP2.95
Rot. Bonds5

About ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate

ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate (PubChem CID 17231108) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate
PubChem CID17231108
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Nameethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)CCc2ccccc2Cl)CC1
InChIInChI=1S/C18H23ClN2O3S/c1-2-24-17(23)14-9-11-21(12-10-14)18(25)20-16(22)8-7-13-5-3-4-6-15(13)19/h3-6,14H,2,7-12H2,1H3,(H,20,22,25)
InChIKeyNCDCSVQMIMWXMJ-UHFFFAOYSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate
CID 91687186
methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 43404780
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
methyl 1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-3-carboxylate
CID 112733766
ethyl 1-[2-[(2-chlorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 27555052
ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231052
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate (CID 17231108) is ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC(=O)CCc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate?
The InChIKey is NCDCSVQMIMWXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c1-2-24-17(23)14-9-11-21(12-10-14)18(25)20-16(22)8-7-13-5-3-4-6-15(13)19/h3-6,14H,2,7-12H2,1H3,(H,20,22,25).
What are the key properties of ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate?
ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate has a molecular weight of 382.91 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 17231108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).