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

C17H24N2O2S — CID 3223567

IUPACN-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2O2S/c1-13-3-5-14(6-4-13)16(20)15-7-10-19(11-8-15)17(22)18-9-12-21-2/h3-6,15H,7-12H2,1-2H3,(H,18,22)
InChIKeyDMIDWWXDOGXCOG-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.41
Rot. Bonds5

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

N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide (PubChem CID 3223567) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
PubChem CID3223567
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameN-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2O2S/c1-13-3-5-14(6-4-13)16(20)15-7-10-19(11-8-15)17(22)18-9-12-21-2/h3-6,15H,7-12H2,1-2H3,(H,18,22)
InChIKeyDMIDWWXDOGXCOG-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.41
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-Fluoro-benzoyl)-piperidine-1-carbothioic acid isobutyl-amide
CID 1438135
4-(tert-butyl)-N-(morpholinocarbothioyl)benzamide
CID 2732832
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
N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)-4-methylbenzamide
CID 10091498
4-methyl-N-({[3-(4-morpholinyl)propyl]amino}carbonothioyl)benzamide
CID 1583929
1-(4-Acetyl-benzoyl)-3-[2-(1-benzyl-piperidin-4-yl)-ethyl]-thiourea
CID 10410068
N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
CID 122188706
4-Methylphenyl 1-[(prop-2-enylamino)thioxomethyl](4-piperidyl) ketone
CID 2741445
4-(4-Methyl-benzoyl)-piperidine-1-carbothioic acid (3-ethoxy-propyl)-amide
CID 3223575
4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223579
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid allylamide
CID 3223598

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide (CID 3223567) is N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide is COCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The InChIKey is DMIDWWXDOGXCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-13-3-5-14(6-4-13)16(20)15-7-10-19(11-8-15)17(22)18-9-12-21-2/h3-6,15H,7-12H2,1-2H3,(H,18,22).
What are the key properties of N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide has a molecular weight of 320.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).