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

C10H20N2OS — CID 116634856

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCCCCC1CO
InChIInChI=1S/C10H20N2OS/c1-8(10(11)14)12-6-4-2-3-5-9(12)7-13/h8-9,13H,2-7H2,1H3,(H2,11,14)
InChIKeyOIRPGMOVALRNJF-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.90
Rot. Bonds3

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

2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide (PubChem CID 116634856) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide
PubChem CID116634856
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCCCCC1CO
InChIInChI=1S/C10H20N2OS/c1-8(10(11)14)12-6-4-2-3-5-9(12)7-13/h8-9,13H,2-7H2,1H3,(H2,11,14)
InChIKeyOIRPGMOVALRNJF-UHFFFAOYSA-N
XLogP0.90
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

2-(Hydroxymethyl)azepane-1-carbothioamide
CID 89026136
2-(1,4-Diazepan-1-yl)octan-1-ol
CID 61049037
2-(1,4-Diazepan-1-yl)heptan-1-ol
CID 61049039
2-(1,4-Diazepan-1-yl)nonan-1-ol
CID 61049439
2-[2-(Hydroxymethyl)piperidin-1-yl]ethanethioamide
CID 61406908
2-[2-(2-Hydroxyethyl)piperidin-1-yl]propanethioamide
CID 61690606
2-[2-(Hydroxymethyl)piperidin-1-yl]propanethioamide
CID 61690620
2-[2-(2-Hydroxyethyl)piperidin-1-yl]butanethioamide
CID 61696824
2-[2-(Hydroxymethyl)piperidin-1-yl]butanethioamide
CID 61697957
2-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]propanethioamide
CID 62466844
2-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]butanethioamide
CID 62466845
2-Amino-2-(1-methylazepan-2-yl)ethanol
CID 84071988

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide (CID 116634856) is 2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide is CC(C(N)=S)N1CCCCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide?
The InChIKey is OIRPGMOVALRNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-8(10(11)14)12-6-4-2-3-5-9(12)7-13/h8-9,13H,2-7H2,1H3,(H2,11,14).
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide?
2-[2-(hydroxymethyl)azepan-1-yl]propanethioamide has a molecular weight of 216.35 g/mol, XLogP of 0.90, 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]propanethioamide is sourced from PubChem (CID 116634856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).