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

C10H20N2OS — CID 116634860

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide
SMILESNC(=S)CCN1CCCCCC1CO
InChIInChI=1S/C10H20N2OS/c11-10(14)5-7-12-6-3-1-2-4-9(12)8-13/h9,13H,1-8H2,(H2,11,14)
InChIKeyACWAATVVPDXZMV-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.90
Rot. Bonds4

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

3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide (PubChem CID 116634860) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide
PubChem CID116634860
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide
SMILESNC(=S)CCN1CCCCCC1CO
InChIInChI=1S/C10H20N2OS/c11-10(14)5-7-12-6-3-1-2-4-9(12)8-13/h9,13H,1-8H2,(H2,11,14)
InChIKeyACWAATVVPDXZMV-UHFFFAOYSA-N
XLogP0.90
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.90
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-(Hydroxymethyl)piperidin-1-yl]propanethioamide
CID 61406862
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
[1-(4-Aminobutan-2-yl)azepan-2-yl]methanol
CID 116634270
[1-(3-Aminopropyl)azepan-2-yl]methanol
CID 116634288
[1-(5-Aminopentyl)azepan-2-yl]methanol
CID 116634289
[1-(4-Aminobutyl)azepan-2-yl]methanol
CID 116634292
[1-(1-Aminopentan-3-yl)azepan-2-yl]methanol
CID 116634293
3-[2-(Hydroxymethyl)azepan-1-yl]-3-oxopropanethioamide
CID 116634797

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide (CID 116634860) is 3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide is NC(=S)CCN1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide?
The InChIKey is ACWAATVVPDXZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c11-10(14)5-7-12-6-3-1-2-4-9(12)8-13/h9,13H,1-8H2,(H2,11,14).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide?
3-[2-(hydroxymethyl)azepan-1-yl]propanethioamide has a molecular weight of 216.35 g/mol, XLogP of 0.90, 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]propanethioamide is sourced from PubChem (CID 116634860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).