2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide

C13H19N3O2S — CID 82696518

IUPAC2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(N2CCC(OCCO)CC2)c1
InChIInChI=1S/C13H19N3O2S/c14-13(19)10-1-4-15-12(9-10)16-5-2-11(3-6-16)18-8-7-17/h1,4,9,11,17H,2-3,5-8H2,(H2,14,19)
InChIKeyPEMXMQSNAAGNOD-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.69
Rot. Bonds5

About 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide

2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide (PubChem CID 82696518) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide
PubChem CID82696518
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(N2CCC(OCCO)CC2)c1
InChIInChI=1S/C13H19N3O2S/c14-13(19)10-1-4-15-12(9-10)16-5-2-11(3-6-16)18-8-7-17/h1,4,9,11,17H,2-3,5-8H2,(H2,14,19)
InChIKeyPEMXMQSNAAGNOD-UHFFFAOYSA-N
XLogP0.69
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide?
The IUPAC name of 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide (CID 82696518) is 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide?
The canonical SMILES for 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide is NC(=S)c1ccnc(N2CCC(OCCO)CC2)c1.
What is the InChIKey of 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide?
The InChIKey is PEMXMQSNAAGNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c14-13(19)10-1-4-15-12(9-10)16-5-2-11(3-6-16)18-8-7-17/h1,4,9,11,17H,2-3,5-8H2,(H2,14,19).
What are the key properties of 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide?
2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide is sourced from PubChem (CID 82696518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).