2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide

C10H15N3OS — CID 86078488

IUPAC2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide
SMILESCC(=C(C#N)C(N)=S)N1CCCC(O)C1
InChIInChI=1S/C10H15N3OS/c1-7(9(5-11)10(12)15)13-4-2-3-8(14)6-13/h8,14H,2-4,6H2,1H3,(H2,12,15)
InChIKeyJERAUUHDHBXTOY-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.53
Rot. Bonds2

About 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide

2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide (PubChem CID 86078488) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide
PubChem CID86078488
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide
SMILESCC(=C(C#N)C(N)=S)N1CCCC(O)C1
InChIInChI=1S/C10H15N3OS/c1-7(9(5-11)10(12)15)13-4-2-3-8(14)6-13/h8,14H,2-4,6H2,1H3,(H2,12,15)
InChIKeyJERAUUHDHBXTOY-UHFFFAOYSA-N
XLogP0.53
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide?
The IUPAC name of 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide (CID 86078488) is 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide.
What is the SMILES notation for 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide?
The canonical SMILES for 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide is CC(=C(C#N)C(N)=S)N1CCCC(O)C1.
What is the InChIKey of 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide?
The InChIKey is JERAUUHDHBXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-7(9(5-11)10(12)15)13-4-2-3-8(14)6-13/h8,14H,2-4,6H2,1H3,(H2,12,15).
What are the key properties of 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide?
2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide has a molecular weight of 225.32 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide is sourced from PubChem (CID 86078488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).