N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide

C21H31N3OS — CID 3218640

IUPACN-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CCCCC1
InChIInChI=1S/C21H31N3OS/c25-20(18-9-5-2-6-10-18)23-19-12-15-24(16-13-19)21(26)22-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H,22,26)(H,23,25)
InChIKeyPSDZOAQUGYGFLS-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.26
Rot. Bonds5

About N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide

N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide (PubChem CID 3218640) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide
PubChem CID3218640
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC NameN-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CCCCC1
InChIInChI=1S/C21H31N3OS/c25-20(18-9-5-2-6-10-18)23-19-12-15-24(16-13-19)21(26)22-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H,22,26)(H,23,25)
InChIKeyPSDZOAQUGYGFLS-UHFFFAOYSA-N
XLogP3.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide (CID 3218640) is N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide is O=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CCCCC1.
What is the InChIKey of N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide?
The InChIKey is PSDZOAQUGYGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c25-20(18-9-5-2-6-10-18)23-19-12-15-24(16-13-19)21(26)22-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H,22,26)(H,23,25).
What are the key properties of N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide?
N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide has a molecular weight of 373.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3218640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).