1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide

C15H21N3OS — CID 795651

IUPAC1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C15H21N3OS/c16-14(19)13-7-10-18(11-8-13)15(20)17-9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,16,19)(H,17,20)
InChIKeyBCUISXZEVLBADG-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.30
Rot. Bonds4

About 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide

1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide (PubChem CID 795651) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide
PubChem CID795651
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C15H21N3OS/c16-14(19)13-7-10-18(11-8-13)15(20)17-9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,16,19)(H,17,20)
InChIKeyBCUISXZEVLBADG-UHFFFAOYSA-N
XLogP1.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.30
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 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide (CID 795651) is 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide is NC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1.
What is the InChIKey of 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide?
The InChIKey is BCUISXZEVLBADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c16-14(19)13-7-10-18(11-8-13)15(20)17-9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,16,19)(H,17,20).
What are the key properties of 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide?
1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethylcarbamothioyl)piperidine-4-carboxamide is sourced from PubChem (CID 795651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).