4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide

C11H22N2OS — CID 116634876

IUPAC4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide
SMILESNC(=S)CCCN1CCCCCC1CO
InChIInChI=1S/C11H22N2OS/c12-11(15)6-4-8-13-7-3-1-2-5-10(13)9-14/h10,14H,1-9H2,(H2,12,15)
InChIKeyNZMGGAZXHBNTPI-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.29
Rot. Bonds5

About 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide

4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide (PubChem CID 116634876) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide
PubChem CID116634876
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide
SMILESNC(=S)CCCN1CCCCCC1CO
InChIInChI=1S/C11H22N2OS/c12-11(15)6-4-8-13-7-3-1-2-5-10(13)9-14/h10,14H,1-9H2,(H2,12,15)
InChIKeyNZMGGAZXHBNTPI-UHFFFAOYSA-N
XLogP1.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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
4-[2-(Hydroxymethyl)piperidin-1-yl]butanethioamide
CID 61406859
5-[2-(Hydroxymethyl)piperidin-1-yl]pentanethioamide
CID 61522469
3-[2-(2-Hydroxypropyl)azepan-1-yl]butanethioamide
CID 112748065
[1-(2-Aminoethyl)azepan-2-yl]methanol
CID 116634224
[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
5-[2-(Hydroxymethyl)azepan-1-yl]pentanethioamide
CID 116634855

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide?
The IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide (CID 116634876) is 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide?
The canonical SMILES for 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide is NC(=S)CCCN1CCCCCC1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide?
The InChIKey is NZMGGAZXHBNTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c12-11(15)6-4-8-13-7-3-1-2-5-10(13)9-14/h10,14H,1-9H2,(H2,12,15).
What are the key properties of 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide?
4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)azepan-1-yl]butanethioamide is sourced from PubChem (CID 116634876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).