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

C12H24N2OS — CID 107404669

IUPAC3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H24N2OS/c1-3-10(9-11(13)16)14-7-4-5-12(2,15)6-8-14/h10,15H,3-9H2,1-2H3,(H2,13,16)
InChIKeyQEDABTMIKDVADC-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.68
Rot. Bonds4

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

3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide (PubChem CID 107404669) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide
PubChem CID107404669
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H24N2OS/c1-3-10(9-11(13)16)14-7-4-5-12(2,15)6-8-14/h10,15H,3-9H2,1-2H3,(H2,13,16)
InChIKeyQEDABTMIKDVADC-UHFFFAOYSA-N
XLogP1.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': '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)butanethioamide
CID 107404672
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)pentanethioamide?
The IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide (CID 107404669) is 3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide?
The canonical SMILES for 3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide is CCC(CC(N)=S)N1CCCC(C)(O)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide?
The InChIKey is QEDABTMIKDVADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-10(9-11(13)16)14-7-4-5-12(2,15)6-8-14/h10,15H,3-9H2,1-2H3,(H2,13,16).
What are the key properties of 3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide?
3-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide has a molecular weight of 244.40 g/mol, XLogP of 1.68, 4 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)pentanethioamide is sourced from PubChem (CID 107404669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).