2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide

C12H17N3OS — CID 114767338

IUPAC2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CCCC(O)C2)n1
InChIInChI=1S/C12H17N3OS/c1-8-5-9(12(13)17)6-11(14-8)15-4-2-3-10(16)7-15/h5-6,10,16H,2-4,7H2,1H3,(H2,13,17)
InChIKeyBUONZAPSNPGIRS-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.99
Rot. Bonds2

About 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide

2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide (PubChem CID 114767338) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide
PubChem CID114767338
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CCCC(O)C2)n1
InChIInChI=1S/C12H17N3OS/c1-8-5-9(12(13)17)6-11(14-8)15-4-2-3-10(16)7-15/h5-6,10,16H,2-4,7H2,1H3,(H2,13,17)
InChIKeyBUONZAPSNPGIRS-UHFFFAOYSA-N
XLogP0.99
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide (CID 114767338) is 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(N2CCCC(O)C2)n1.
What is the InChIKey of 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide?
The InChIKey is BUONZAPSNPGIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-5-9(12(13)17)6-11(14-8)15-4-2-3-10(16)7-15/h5-6,10,16H,2-4,7H2,1H3,(H2,13,17).
What are the key properties of 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide?
2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).