4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide

C17H23ClN2O2S — CID 3223573

IUPAC4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2S/c1-22-12-2-9-19-17(23)20-10-7-14(8-11-20)16(21)13-3-5-15(18)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,19,23)
InChIKeyIGEKMNMKOQIPFA-UHFFFAOYSA-N
MW354.90 g/mol
LogP3.15
Rot. Bonds6

About 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide

4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide (PubChem CID 3223573) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide
PubChem CID3223573
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2S/c1-22-12-2-9-19-17(23)20-10-7-14(8-11-20)16(21)13-3-5-15(18)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,19,23)
InChIKeyIGEKMNMKOQIPFA-UHFFFAOYSA-N
XLogP3.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid propylamide
CID 3223590
4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid allylamide
CID 3223599
4-(4-chlorobenzoyl)-N-cyclohexylpiperidine-1-carboxamide
CID 655632
4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid isobutyl-amide
CID 1438137
4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid tert-butylamide
CID 1438318
4-(4-Chloro-benzoyl)-piperidine-1-carboxylic acid propylamide
CID 3223610
3-(3-chlorobenzoyl)-N-propylpiperidine-1-carboxamide
CID 16187590
4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid ethylamide
CID 1438132
4-(4-Methyl-benzoyl)-piperidine-1-carbothioic acid (2-methoxy-ethyl)-amide
CID 3223567
4-(4-Methyl-benzoyl)-piperidine-1-carbothioic acid (3-ethoxy-propyl)-amide
CID 3223575
4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid methylamide
CID 1438125
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid (2-methoxy-ethyl)-amide
CID 3223568

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide (CID 3223573) is 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide is COCCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide?
The InChIKey is IGEKMNMKOQIPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c1-22-12-2-9-19-17(23)20-10-7-14(8-11-20)16(21)13-3-5-15(18)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,19,23).
What are the key properties of 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide?
4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide has a molecular weight of 354.90 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).