(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide

C10H15N3OS — CID 87799042

IUPAC(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
SMILESC/C(=C(/C#N)C(N)=S)N1CCC(O)CC1
InChIInChI=1S/C10H15N3OS/c1-7(9(6-11)10(12)15)13-4-2-8(14)3-5-13/h8,14H,2-5H2,1H3,(H2,12,15)/b9-7+
InChIKeyWFNSMBDVBXTXNZ-VQHVLOKHSA-N
MW225.32 g/mol
LogP0.53
Rot. Bonds2

About (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide

(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide (PubChem CID 87799042) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
PubChem CID87799042
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
SMILESC/C(=C(/C#N)C(N)=S)N1CCC(O)CC1
InChIInChI=1S/C10H15N3OS/c1-7(9(6-11)10(12)15)13-4-2-8(14)3-5-13/h8,14H,2-5H2,1H3,(H2,12,15)/b9-7+
InChIKeyWFNSMBDVBXTXNZ-VQHVLOKHSA-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'}

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Related Compounds

2-Cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide
CID 86078488
2-Cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
CID 86078585
(2Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
CID 86615184
(Z)-2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide
CID 87798801
(E)-2-cyano-3-(3-hydroxypiperidin-1-yl)but-2-enethioamide
CID 87798802
(Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol
CID 159437195

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide (CID 87799042) is (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide is C/C(=C(/C#N)C(N)=S)N1CCC(O)CC1.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide?
The InChIKey is WFNSMBDVBXTXNZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-7(9(6-11)10(12)15)13-4-2-8(14)3-5-13/h8,14H,2-5H2,1H3,(H2,12,15)/b9-7+.
What are the key properties of (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide?
(E)-2-cyano-3-(4-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 (E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide is sourced from PubChem (CID 87799042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).