3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide

C11H22N2OS — CID 107404673

IUPAC3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide
SMILESCC(CN1CCCC(C)(O)CC1)C(N)=S
InChIInChI=1S/C11H22N2OS/c1-9(10(12)15)8-13-6-3-4-11(2,14)5-7-13/h9,14H,3-8H2,1-2H3,(H2,12,15)
InChIKeyXXYKXQSNKQJPSV-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.15
Rot. Bonds3

About 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide

3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide (PubChem CID 107404673) 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)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide
PubChem CID107404673
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide
SMILESCC(CN1CCCC(C)(O)CC1)C(N)=S
InChIInChI=1S/C11H22N2OS/c1-9(10(12)15)8-13-6-3-4-11(2,14)5-7-13/h9,14H,3-8H2,1-2H3,(H2,12,15)
InChIKeyXXYKXQSNKQJPSV-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide (CID 107404673) is 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide is CC(CN1CCCC(C)(O)CC1)C(N)=S.
What is the InChIKey of 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide?
The InChIKey is XXYKXQSNKQJPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(10(12)15)8-13-6-3-4-11(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)-2-methylpropanethioamide?
3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.15, 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)-2-methylpropanethioamide is sourced from PubChem (CID 107404673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).