3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide

C11H20N2O2S — CID 116634798

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide
SMILESCC(C(=O)N1CCCCCC1CO)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-8(10(12)16)11(15)13-6-4-2-3-5-9(13)7-14/h8-9,14H,2-7H2,1H3,(H2,12,16)
InChIKeyKTCGTKJZJJRBGS-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.67
Rot. Bonds3

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

3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide (PubChem CID 116634798) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide
PubChem CID116634798
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide
SMILESCC(C(=O)N1CCCCCC1CO)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-8(10(12)16)11(15)13-6-4-2-3-5-9(13)7-14/h8-9,14H,2-7H2,1H3,(H2,12,16)
InChIKeyKTCGTKJZJJRBGS-UHFFFAOYSA-N
XLogP0.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.67
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

N-(3-amino-3-sulfanylidenepropyl)-3-[2-(hydroxymethyl)piperidin-1-yl]-N-methylpropanamide
CID 61407003
3-[2-(2-Hydroxyethyl)piperidin-1-yl]-2-methyl-3-oxopropanethioamide
CID 61874878
3-[2-(Hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanethioamide
CID 61875778
2-[2-(Hydroxymethyl)piperidine-1-carbonyl]butanethioamide
CID 61875960
3-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide
CID 62479216
3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide
CID 102632224
3-amino-N-(2-hydroxycycloheptyl)-2-methyl-3-sulfanylidenepropanamide
CID 104281194
2-carbamothioyl-N-(2-hydroxycycloheptyl)butanamide
CID 104281197
2-carbamothioyl-N-(2-hydroxycycloheptyl)-3-methylbutanamide
CID 104281207
3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 113394785
2-(Aminomethyl)-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
CID 113546233
1-[2-(Hydroxymethyl)azepan-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 113546248

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide (CID 116634798) is 3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide is CC(C(=O)N1CCCCCC1CO)C(N)=S.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide?
The InChIKey is KTCGTKJZJJRBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-8(10(12)16)11(15)13-6-4-2-3-5-9(13)7-14/h8-9,14H,2-7H2,1H3,(H2,12,16).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide?
3-[2-(hydroxymethyl)azepan-1-yl]-2-methyl-3-oxopropanethioamide has a molecular weight of 244.36 g/mol, XLogP of 0.67, 3 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-methyl-3-oxopropanethioamide is sourced from PubChem (CID 116634798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).