2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide

C15H17N3OS — CID 2771542

IUPAC2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide
SMILESN#CC(C(=O)N1CCCCC1)C(=S)Nc1ccccc1
InChIInChI=1S/C15H17N3OS/c16-11-13(15(19)18-9-5-2-6-10-18)14(20)17-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,17,20)
InChIKeyRDXJWYGZRBFVMD-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.58
Rot. Bonds3

About 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide

2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide (PubChem CID 2771542) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide.

Molecular Properties

Compound Name2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide
PubChem CID2771542
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide
SMILESN#CC(C(=O)N1CCCCC1)C(=S)Nc1ccccc1
InChIInChI=1S/C15H17N3OS/c16-11-13(15(19)18-9-5-2-6-10-18)14(20)17-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,17,20)
InChIKeyRDXJWYGZRBFVMD-UHFFFAOYSA-N
XLogP2.58
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-phenyl-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 5101723
3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 51086285
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449673
(2R)-2-cyano-N-(2-methoxyphenyl)-3-morpholin-4-yl-3-oxopropanethioamide
CID 7179977
(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile
CID 98361679
(2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide
CID 51860498
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenylurea
CID 24583495
methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
CID 3005089
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-N-phenylpiperidine-4-carboxamide
CID 78817808
(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449736
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide?
The IUPAC name of 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide (CID 2771542) is 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide.
What is the SMILES notation for 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide?
The canonical SMILES for 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide is N#CC(C(=O)N1CCCCC1)C(=S)Nc1ccccc1.
What is the InChIKey of 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide?
The InChIKey is RDXJWYGZRBFVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c16-11-13(15(19)18-9-5-2-6-10-18)14(20)17-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,17,20).
What are the key properties of 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide?
2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide has a molecular weight of 287.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide is sourced from PubChem (CID 2771542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).