N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide

C19H28N2O2S — CID 3223575

IUPACN-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H28N2O2S/c1-3-23-14-4-11-20-19(24)21-12-9-17(10-13-21)18(22)16-7-5-15(2)6-8-16/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,24)
InChIKeySIUHSHBNYSDNGN-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.19
Rot. Bonds7

About N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide

N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide (PubChem CID 3223575) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
PubChem CID3223575
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC NameN-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H28N2O2S/c1-3-23-14-4-11-20-19(24)21-12-9-17(10-13-21)18(22)16-7-5-15(2)6-8-16/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,24)
InChIKeySIUHSHBNYSDNGN-UHFFFAOYSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.19
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-(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-methyl-N-({[3-(4-morpholinyl)propyl]amino}carbonothioyl)benzamide
CID 1583929
4-(3-Fluoro-benzoyl)-piperidine-1-carboxylic acid propylamide
CID 3223608
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 (2-methoxy-ethyl)-amide
CID 3223567
4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223579
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid allylamide
CID 3223598
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid (2-methoxy-ethyl)-amide
CID 3223568

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide (CID 3223575) is N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide is CCOCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The InChIKey is SIUHSHBNYSDNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-3-23-14-4-11-20-19(24)21-12-9-17(10-13-21)18(22)16-7-5-15(2)6-8-16/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,24).
What are the key properties of N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide has a molecular weight of 348.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).