5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide

C12H24N2OS — CID 107404668

IUPAC5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide
SMILESCC1(O)CCCN(CCCCC(N)=S)CC1
InChIInChI=1S/C12H24N2OS/c1-12(15)6-4-9-14(10-7-12)8-3-2-5-11(13)16/h15H,2-10H2,1H3,(H2,13,16)
InChIKeyXYFHUBLMYGSWFF-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.68
Rot. Bonds5

About 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide

5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide (PubChem CID 107404668) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide.

Molecular Properties

Compound Name5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide
PubChem CID107404668
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide
SMILESCC1(O)CCCN(CCCCC(N)=S)CC1
InChIInChI=1S/C12H24N2OS/c1-12(15)6-4-9-14(10-7-12)8-3-2-5-11(13)16/h15H,2-10H2,1H3,(H2,13,16)
InChIKeyXYFHUBLMYGSWFF-UHFFFAOYSA-N
XLogP1.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(Aminomethyl)-1-methylazepan-4-ol
CID 65074910
4-(Aminomethyl)-1-ethylazepan-4-ol
CID 65077341
(4-Hydroxy-1-methylazepan-4-yl)methylazanium
CID 146923194
4-(Aminomethyl)-1-propylazepan-4-ol
CID 65077342
4-(2-Aminoethyl)-1-propan-2-ylazepan-4-ol
CID 79123963
4-(1-Aminopropan-2-yl)-1-propylazepan-4-ol
CID 79124217
4-(1-Aminopropan-2-yl)-1-ethylazepan-4-ol
CID 79124431
4-(1-Aminopropan-2-yl)-1-methylazepan-4-ol
CID 79124834
4-(2-Aminoethyl)-1-propylazepan-4-ol
CID 79124837
4-(2-Aminoethyl)-1-ethylazepan-4-ol
CID 79125241

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide?
The IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide (CID 107404668) is 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide.
What is the SMILES notation for 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide?
The canonical SMILES for 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide is CC1(O)CCCN(CCCCC(N)=S)CC1.
What is the InChIKey of 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide?
The InChIKey is XYFHUBLMYGSWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-12(15)6-4-9-14(10-7-12)8-3-2-5-11(13)16/h15H,2-10H2,1H3,(H2,13,16).
What are the key properties of 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide?
5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide has a molecular weight of 244.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-4-methylazepan-1-yl)pentanethioamide is sourced from PubChem (CID 107404668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).