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

C16H21ClN2OS — CID 3223590

IUPAC4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide
SMILESCCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,18,21)
InChIKeyIEPZIUNYDYYRPR-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.52
Rot. Bonds4

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

4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide (PubChem CID 3223590) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide
PubChem CID3223590
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide
SMILESCCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,18,21)
InChIKeyIEPZIUNYDYYRPR-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.52
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 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
3-(3-chlorobenzoyl)-N-propylpiperidine-1-carboxamide
CID 16187590

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide (CID 3223590) is 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide is CCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide?
The InChIKey is IEPZIUNYDYYRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,18,21).
What are the key properties of 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide?
4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide has a molecular weight of 324.88 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-propylpiperidine-1-carbothioamide is sourced from PubChem (CID 3223590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).