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

C11H22N2OS — CID 116634877

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide
SMILESCC(CN1CCCCCC1CO)C(N)=S
InChIInChI=1S/C11H22N2OS/c1-9(11(12)15)7-13-6-4-2-3-5-10(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,15)
InChIKeyUISLBYJOFISMPS-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.15
Rot. Bonds4

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

3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide (PubChem CID 116634877) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide
PubChem CID116634877
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide
SMILESCC(CN1CCCCCC1CO)C(N)=S
InChIInChI=1S/C11H22N2OS/c1-9(11(12)15)7-13-6-4-2-3-5-10(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,15)
InChIKeyUISLBYJOFISMPS-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
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
3-[2-(2-Hydroxyethyl)piperidin-1-yl]-2-methylpropanethioamide
CID 43367751
3-[2-(Hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide
CID 61406909
3-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-methylpropanethioamide
CID 62468090
[1-[2-(Aminomethyl)-3-methylbutyl]azepan-2-yl]methanol
CID 107443461
3-[2-(2-Hydroxypropyl)azepan-1-yl]butanethioamide
CID 112748065
[1-[3-(Tert-butylamino)-2-methylpropyl]azepan-2-yl]methanol
CID 113546557
[1-[3-(Ethylamino)-2,2-dimethylpropyl]azepan-2-yl]methanol
CID 113546649
[1-(3-Amino-2-methylpropyl)azepan-2-yl]methanol
CID 116634267
[1-(4-Aminobutan-2-yl)azepan-2-yl]methanol
CID 116634270
[1-(1-Aminopentan-3-yl)azepan-2-yl]methanol
CID 116634293
3-[2-(Hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide
CID 116634798

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide (CID 116634877) is 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide is CC(CN1CCCCCC1CO)C(N)=S.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide?
The InChIKey is UISLBYJOFISMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(11(12)15)7-13-6-4-2-3-5-10(13)8-14/h9-10,14H,2-8H2,1H3,(H2,12,15).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide?
3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.15, 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]-2-methylpropanethioamide is sourced from PubChem (CID 116634877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).