5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide

C13H28N2OS — CID 107199838

IUPAC5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide
SMILESCN(CCCCCO)CCCC(C)(C)C(N)=S
InChIInChI=1S/C13H28N2OS/c1-13(2,12(14)17)8-7-10-15(3)9-5-4-6-11-16/h16H,4-11H2,1-3H3,(H2,14,17)
InChIKeyJPYLHHHUVRASFT-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.17
Rot. Bonds10

About 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide

5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide (PubChem CID 107199838) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide.

Molecular Properties

Compound Name5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide
PubChem CID107199838
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide
SMILESCN(CCCCCO)CCCC(C)(C)C(N)=S
InChIInChI=1S/C13H28N2OS/c1-13(2,12(14)17)8-7-10-15(3)9-5-4-6-11-16/h16H,4-11H2,1-3H3,(H2,14,17)
InChIKeyJPYLHHHUVRASFT-UHFFFAOYSA-N
XLogP2.17
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide?
The IUPAC name of 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide (CID 107199838) is 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide.
What is the SMILES notation for 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide?
The canonical SMILES for 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide is CN(CCCCCO)CCCC(C)(C)C(N)=S.
What is the InChIKey of 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide?
The InChIKey is JPYLHHHUVRASFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-13(2,12(14)17)8-7-10-15(3)9-5-4-6-11-16/h16H,4-11H2,1-3H3,(H2,14,17).
What are the key properties of 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide?
5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide has a molecular weight of 260.45 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide is sourced from PubChem (CID 107199838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).