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

C11H22N2OS — CID 116634873

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCCCCC1CO
InChIInChI=1S/C11H22N2OS/c1-9(7-11(12)15)13-6-4-2-3-5-10(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,15)
InChIKeyNTYIWHTWLVYHOW-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.29
Rot. Bonds4

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

3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide (PubChem CID 116634873) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide
PubChem CID116634873
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCCCCC1CO
InChIInChI=1S/C11H22N2OS/c1-9(7-11(12)15)13-6-4-2-3-5-10(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,15)
InChIKeyNTYIWHTWLVYHOW-UHFFFAOYSA-N
XLogP1.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.29
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]butanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide (CID 116634873) is 3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide is CC(CC(N)=S)N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide?
The InChIKey is NTYIWHTWLVYHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(7-11(12)15)13-6-4-2-3-5-10(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,15).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide?
3-[2-(hydroxymethyl)azepan-1-yl]butanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.29, 4 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]butanethioamide is sourced from PubChem (CID 116634873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).