2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide

C13H19N3OS — CID 114767266

IUPAC2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CCCC(CO)C2)n1
InChIInChI=1S/C13H19N3OS/c1-9-5-11(13(14)18)6-12(15-9)16-4-2-3-10(7-16)8-17/h5-6,10,17H,2-4,7-8H2,1H3,(H2,14,18)
InChIKeyVUJOTVCJFRWHEE-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.23
Rot. Bonds3

About 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide

2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide (PubChem CID 114767266) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide
PubChem CID114767266
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CCCC(CO)C2)n1
InChIInChI=1S/C13H19N3OS/c1-9-5-11(13(14)18)6-12(15-9)16-4-2-3-10(7-16)8-17/h5-6,10,17H,2-4,7-8H2,1H3,(H2,14,18)
InChIKeyVUJOTVCJFRWHEE-UHFFFAOYSA-N
XLogP1.23
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 113378557
2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide
CID 114767338
2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide
CID 114767724
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanol
CID 61313722
2-methyl-6-(3-methylpiperidin-1-yl)pyridine-4-carboxamide
CID 90718373
2-methyl-6-(2-methylpyrrolidin-1-yl)pyridine-4-carbothioamide
CID 114767295
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide
CID 112625491
[(3R)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 86329188
2-[1-[4-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidin-3-yl]ethanol
CID 107228576
2-[3-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carboximidamide
CID 61176724
[(3S)-1-(4-chloro-6-methylpyrimidin-2-yl)piperidin-3-yl]methanol
CID 86329185
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 43657969

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide (CID 114767266) is 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(N2CCCC(CO)C2)n1.
What is the InChIKey of 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide?
The InChIKey is VUJOTVCJFRWHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-5-11(13(14)18)6-12(15-9)16-4-2-3-10(7-16)8-17/h5-6,10,17H,2-4,7-8H2,1H3,(H2,14,18).
What are the key properties of 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide?
2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).