3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide

C11H22N2OS — CID 107404672

IUPAC3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCCC(C)(O)CC1
InChIInChI=1S/C11H22N2OS/c1-9(8-10(12)15)13-6-3-4-11(2,14)5-7-13/h9,14H,3-8H2,1-2H3,(H2,12,15)
InChIKeyPADGFXUEMACONI-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.29
Rot. Bonds3

About 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide

3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide (PubChem CID 107404672) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide
PubChem CID107404672
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCCC(C)(O)CC1
InChIInChI=1S/C11H22N2OS/c1-9(8-10(12)15)13-6-3-4-11(2,14)5-7-13/h9,14H,3-8H2,1-2H3,(H2,12,15)
InChIKeyPADGFXUEMACONI-UHFFFAOYSA-N
XLogP1.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide
CID 107404665
3-[4-Hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide
CID 112737656
4-(2-Aminoethyl)-1-propan-2-ylazepan-4-ol
CID 79123963
1-(4-Aminobutan-2-yl)-4-methylazepan-4-ol
CID 107403973
1-(3-Aminopropyl)-4-methylazepan-4-ol
CID 107403986
1-(1-Aminopentan-3-yl)-4-methylazepan-4-ol
CID 107403987
3-(4-Hydroxy-4-methylazepan-1-yl)propanethioamide
CID 107404659
5-(4-Hydroxy-4-methylazepan-1-yl)pentanethioamide
CID 107404668
3-(4-Hydroxy-4-methylazepan-1-yl)pentanethioamide
CID 107404669
3-(4-Hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide
CID 107404673
4-(4-Hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide
CID 107404676
2-(4-Hydroxy-4-methylazepan-1-yl)ethanethioamide
CID 107404679

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide?
The IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide (CID 107404672) is 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide?
The canonical SMILES for 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide is CC(CC(N)=S)N1CCCC(C)(O)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide?
The InChIKey is PADGFXUEMACONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(8-10(12)15)13-6-3-4-11(2,14)5-7-13/h9,14H,3-8H2,1-2H3,(H2,12,15).
What are the key properties of 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide?
3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylazepan-1-yl)butanethioamide is sourced from PubChem (CID 107404672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).