2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide

C9H18N2OS — CID 116634880

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide
SMILESNC(=S)CN1CCCCCC1CO
InChIInChI=1S/C9H18N2OS/c10-9(13)6-11-5-3-1-2-4-8(11)7-12/h8,12H,1-7H2,(H2,10,13)
InChIKeyUWURNZYLWKVHGP-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.51
Rot. Bonds3

About 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide

2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide (PubChem CID 116634880) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide
PubChem CID116634880
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide
SMILESNC(=S)CN1CCCCCC1CO
InChIInChI=1S/C9H18N2OS/c10-9(13)6-11-5-3-1-2-4-8(11)7-12/h8,12H,1-7H2,(H2,10,13)
InChIKeyUWURNZYLWKVHGP-UHFFFAOYSA-N
XLogP0.51
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-Trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide
CID 103368837
2-(Hydroxymethyl)azepane-1-carbothioamide
CID 89026136
2-[2-(2-Hydroxyethyl)piperidin-1-yl]ethanethioamide
CID 24692018
2-(1,4-Diazepan-1-yl)heptan-1-ol
CID 61049039
2-[2-(Hydroxymethyl)piperidin-1-yl]ethanethioamide
CID 61406908
2-[2-(Hydroxymethyl)piperidin-1-yl]propanethioamide
CID 61690620
2-[2-(Hydroxymethyl)piperidin-1-yl]butanethioamide
CID 61697957
2-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]ethanethioamide
CID 62467912
2-[6-Hydroxyhexyl(methyl)amino]propanethioamide
CID 107703801
2-[6-Hydroxyhexyl(propan-2-yl)amino]ethanethioamide
CID 107703820
[1-(2-Aminocycloheptyl)azepan-2-yl]methanol
CID 113546554
[1-(2-Aminoethyl)azepan-2-yl]methanol
CID 116634224

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide (CID 116634880) is 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide is NC(=S)CN1CCCCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide?
The InChIKey is UWURNZYLWKVHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c10-9(13)6-11-5-3-1-2-4-8(11)7-12/h8,12H,1-7H2,(H2,10,13).
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide?
2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide has a molecular weight of 202.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepan-1-yl]ethanethioamide is sourced from PubChem (CID 116634880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).