5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide

C12H24N2OS — CID 116634855

IUPAC5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide
SMILESNC(=S)CCCCN1CCCCCC1CO
InChIInChI=1S/C12H24N2OS/c13-12(16)7-3-5-9-14-8-4-1-2-6-11(14)10-15/h11,15H,1-10H2,(H2,13,16)
InChIKeyCOIAYEOGXUUHMK-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.68
Rot. Bonds6

About 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide

5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide (PubChem CID 116634855) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide
PubChem CID116634855
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide
SMILESNC(=S)CCCCN1CCCCCC1CO
InChIInChI=1S/C12H24N2OS/c13-12(16)7-3-5-9-14-8-4-1-2-6-11(14)10-15/h11,15H,1-10H2,(H2,13,16)
InChIKeyCOIAYEOGXUUHMK-UHFFFAOYSA-N
XLogP1.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-[2-(Hydroxymethyl)azepan-1-yl]propanethioamide
CID 116634856

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide?
The IUPAC name of 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide (CID 116634855) is 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide.
What is the SMILES notation for 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide?
The canonical SMILES for 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide is NC(=S)CCCCN1CCCCCC1CO.
What is the InChIKey of 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide?
The InChIKey is COIAYEOGXUUHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c13-12(16)7-3-5-9-14-8-4-1-2-6-11(14)10-15/h11,15H,1-10H2,(H2,13,16).
What are the key properties of 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide?
5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide has a molecular weight of 244.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)azepan-1-yl]pentanethioamide is sourced from PubChem (CID 116634855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).