4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide

C15H19ClN2OS — CID 1438132

IUPAC4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2OS/c1-2-17-15(20)18-9-7-12(8-10-18)14(19)11-3-5-13(16)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,17,20)
InChIKeyMMQMARHQNOCHNN-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.13
Rot. Bonds3

About 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide

4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide (PubChem CID 1438132) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide
PubChem CID1438132
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2OS/c1-2-17-15(20)18-9-7-12(8-10-18)14(19)11-3-5-13(16)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,17,20)
InChIKeyMMQMARHQNOCHNN-UHFFFAOYSA-N
XLogP3.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid isobutyl-amide
CID 1438135
4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid (3-methoxy-propyl)-amide
CID 3223573
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid propylamide
CID 3223589
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)Piperidine
CID 2777115
4-(4-chlorobenzoyl)-N-cyclohexylpiperidine-1-carboxamide
CID 655632
4-chloro-N-[(4-methyl-1-piperazinyl)carbothioyl]benzamide
CID 1226497
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
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(4-chloro-benzoyl)-thiourea
CID 10001928

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide (CID 1438132) is 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide is CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide?
The InChIKey is MMQMARHQNOCHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-2-17-15(20)18-9-7-12(8-10-18)14(19)11-3-5-13(16)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,17,20).
What are the key properties of 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide?
4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide has a molecular weight of 310.85 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 1438132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).