5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide

C13H26N2OS — CID 81098207

IUPAC5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide
SMILESCC1(O)CCN(CCCC(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H26N2OS/c1-12(2,11(14)17)5-4-8-15-9-6-13(3,16)7-10-15/h16H,4-10H2,1-3H3,(H2,14,17)
InChIKeyOJCQOAGDRUTXJY-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.93
Rot. Bonds5

About 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide

5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide (PubChem CID 81098207) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide.

Molecular Properties

Compound Name5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide
PubChem CID81098207
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide
SMILESCC1(O)CCN(CCCC(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H26N2OS/c1-12(2,11(14)17)5-4-8-15-9-6-13(3,16)7-10-15/h16H,4-10H2,1-3H3,(H2,14,17)
InChIKeyOJCQOAGDRUTXJY-UHFFFAOYSA-N
XLogP1.93
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.93
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 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide?
The IUPAC name of 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide (CID 81098207) is 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide.
What is the SMILES notation for 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide?
The canonical SMILES for 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide is CC1(O)CCN(CCCC(C)(C)C(N)=S)CC1.
What is the InChIKey of 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide?
The InChIKey is OJCQOAGDRUTXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-12(2,11(14)17)5-4-8-15-9-6-13(3,16)7-10-15/h16H,4-10H2,1-3H3,(H2,14,17).
What are the key properties of 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide?
5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide has a molecular weight of 258.43 g/mol, XLogP of 1.93, 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-methylpiperidin-1-yl)-2,2-dimethylpentanethioamide is sourced from PubChem (CID 81098207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).