4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide

C13H19N3OS — CID 116634846

IUPAC4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(N2CCCCCC2CO)ccn1
InChIInChI=1S/C13H19N3OS/c14-13(18)12-8-10(5-6-15-12)16-7-3-1-2-4-11(16)9-17/h5-6,8,11,17H,1-4,7,9H2,(H2,14,18)
InChIKeyYRZYDOMMMSKEEN-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.46
Rot. Bonds3

About 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide

4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide (PubChem CID 116634846) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
PubChem CID116634846
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(N2CCCCCC2CO)ccn1
InChIInChI=1S/C13H19N3OS/c14-13(18)12-8-10(5-6-15-12)16-7-3-1-2-4-11(16)9-17/h5-6,8,11,17H,1-4,7,9H2,(H2,14,18)
InChIKeyYRZYDOMMMSKEEN-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
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

4-[2-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboximidamide
CID 62924925
5-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634835
[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol
CID 102824406
[1-[2-(ethylamino)-4-pyridinyl]azepan-2-yl]methanol
CID 116640751
4-piperidin-1-ylpyridine-2-carbothioamide
CID 3002239
1-(2-carbamothioyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 55156459
[1-[2-(propylamino)-4-pyridinyl]azepan-2-yl]methanol
CID 116640752
2-[1-[2-(aminomethyl)-4-pyridinyl]piperidin-2-yl]ethanol
CID 62925861
N-ethyl-4-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carboxamide
CID 61409376
N,N-diethyl-4-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carboxamide
CID 61409424
[4-(2-ethylazepan-1-yl)-2-pyridinyl]methanamine
CID 113441573
4-[2-(propylaminomethyl)piperidin-1-yl]pyridine-2-carboxamide
CID 63855111

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide?
The IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide (CID 116634846) is 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide is NC(=S)c1cc(N2CCCCCC2CO)ccn1.
What is the InChIKey of 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide?
The InChIKey is YRZYDOMMMSKEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c14-13(18)12-8-10(5-6-15-12)16-7-3-1-2-4-11(16)9-17/h5-6,8,11,17H,1-4,7,9H2,(H2,14,18).
What are the key properties of 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide?
4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide is sourced from PubChem (CID 116634846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).