3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide

C12H24N2OS — CID 116634861

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCCCCC1CO
InChIInChI=1S/C12H24N2OS/c1-2-10(8-12(13)16)14-7-5-3-4-6-11(14)9-15/h10-11,15H,2-9H2,1H3,(H2,13,16)
InChIKeyOOJKJEYFJJMUED-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.68
Rot. Bonds5

About 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide

3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide (PubChem CID 116634861) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide
PubChem CID116634861
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCCCCC1CO
InChIInChI=1S/C12H24N2OS/c1-2-10(8-12(13)16)14-7-5-3-4-6-11(14)9-15/h10-11,15H,2-9H2,1H3,(H2,13,16)
InChIKeyOOJKJEYFJJMUED-UHFFFAOYSA-N
XLogP1.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide
CID 103368837
2-(Hydroxymethyl)azepane-1-carbothioamide
CID 89026136
3-[2-(2-Hydroxyethyl)piperidin-1-yl]pentanethioamide
CID 43367747
3-[2-(2-Hydroxyethyl)piperidin-1-yl]butanethioamide
CID 60914875
2-(1,4-Diazepan-1-yl)heptan-1-ol
CID 61049039
3-[2-(Hydroxymethyl)piperidin-1-yl]pentanethioamide
CID 61406910
3-[2-(Hydroxymethyl)piperidin-1-yl]butanethioamide
CID 61407101
3-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]butanethioamide
CID 62466842
3-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]pentanethioamide
CID 62468264
3-[6-Hydroxyhexyl(propan-2-yl)amino]propanethioamide
CID 107703794
3-[6-Hydroxyhexyl(methyl)amino]butanethioamide
CID 107703808
3-[2-(2-Hydroxypropyl)azepan-1-yl]butanethioamide
CID 112748065

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide (CID 116634861) is 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide is CCC(CC(N)=S)N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide?
The InChIKey is OOJKJEYFJJMUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-2-10(8-12(13)16)14-7-5-3-4-6-11(14)9-15/h10-11,15H,2-9H2,1H3,(H2,13,16).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide?
3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide has a molecular weight of 244.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide is sourced from PubChem (CID 116634861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).