4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide

C16H21ClN2O2S — CID 3223569

IUPAC4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O2S/c1-21-11-8-18-16(22)19-9-6-13(7-10-19)15(20)12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,18,22)
InChIKeyUUCUXWHUSADGNX-UHFFFAOYSA-N
MW340.88 g/mol
LogP2.76
Rot. Bonds5

About 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide

4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide (PubChem CID 3223569) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
PubChem CID3223569
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O2S/c1-21-11-8-18-16(22)19-9-6-13(7-10-19)15(20)12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,18,22)
InChIKeyUUCUXWHUSADGNX-UHFFFAOYSA-N
XLogP2.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.76
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

1-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119724483
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581
N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218538
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829
N-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 41308736
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-3-methoxybenzamide
CID 22322400
4-chloro-N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55502633
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexanecarboxamide
CID 22322231

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide (CID 3223569) is 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide is COCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The InChIKey is UUCUXWHUSADGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-21-11-8-18-16(22)19-9-6-13(7-10-19)15(20)12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,18,22).
What are the key properties of 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide has a molecular weight of 340.88 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).