3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide

C12H17N3OS — CID 113269540

IUPAC3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1N1CCC(CO)CC1
InChIInChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-7-11(10)15-5-2-9(8-16)3-6-15/h1,4,7,9,16H,2-3,5-6,8H2,(H2,13,17)
InChIKeyQIYVFORQLWEEFN-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.92
Rot. Bonds3

About 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide

3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide (PubChem CID 113269540) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide
PubChem CID113269540
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1N1CCC(CO)CC1
InChIInChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-7-11(10)15-5-2-9(8-16)3-6-15/h1,4,7,9,16H,2-3,5-6,8H2,(H2,13,17)
InChIKeyQIYVFORQLWEEFN-UHFFFAOYSA-N
XLogP0.92
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.92
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 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide?
The IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide (CID 113269540) is 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide?
The canonical SMILES for 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide is NC(=S)c1ccncc1N1CCC(CO)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide?
The InChIKey is QIYVFORQLWEEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-7-11(10)15-5-2-9(8-16)3-6-15/h1,4,7,9,16H,2-3,5-6,8H2,(H2,13,17).
What are the key properties of 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide?
3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide is sourced from PubChem (CID 113269540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).