N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide

C18H33N3O2S — CID 3218563

IUPACN-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide
SMILESCCOCCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C18H33N3O2S/c1-2-23-14-6-11-19-18(24)21-12-9-16(10-13-21)20-17(22)15-7-4-3-5-8-15/h15-16H,2-14H2,1H3,(H,19,24)(H,20,22)
InChIKeyGPUNBVSXFWAYQC-UHFFFAOYSA-N
MW355.55 g/mol
LogP2.45
Rot. Bonds7

About N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide

N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide (PubChem CID 3218563) has the molecular formula C18H33N3O2S and a molecular weight of 355.55 g/mol. Its IUPAC name is N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide
PubChem CID3218563
Molecular FormulaC18H33N3O2S
Molecular Weight355.55 g/mol
Exact Mass355.23
IUPAC NameN-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide
SMILESCCOCCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C18H33N3O2S/c1-2-23-14-6-11-19-18(24)21-12-9-16(10-13-21)20-17(22)15-7-4-3-5-8-15/h15-16H,2-14H2,1H3,(H,19,24)(H,20,22)
InChIKeyGPUNBVSXFWAYQC-UHFFFAOYSA-N
XLogP2.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide (CID 3218563) is N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide is CCOCCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1.
What is the InChIKey of N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide?
The InChIKey is GPUNBVSXFWAYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2S/c1-2-23-14-6-11-19-18(24)21-12-9-16(10-13-21)20-17(22)15-7-4-3-5-8-15/h15-16H,2-14H2,1H3,(H,19,24)(H,20,22).
What are the key properties of N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide?
N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide has a molecular weight of 355.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3218563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).