2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide

C13H26N2OS — CID 65260088

IUPAC2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide
SMILESCN(CCCC(C)(C)C(N)=S)C1CCOCC1
InChIInChI=1S/C13H26N2OS/c1-13(2,12(14)17)7-4-8-15(3)11-5-9-16-10-6-11/h11H,4-10H2,1-3H3,(H2,14,17)
InChIKeyXVWVSKQHCOWTFI-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.19
Rot. Bonds6

About 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide

2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide (PubChem CID 65260088) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide
PubChem CID65260088
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide
SMILESCN(CCCC(C)(C)C(N)=S)C1CCOCC1
InChIInChI=1S/C13H26N2OS/c1-13(2,12(14)17)7-4-8-15(3)11-5-9-16-10-6-11/h11H,4-10H2,1-3H3,(H2,14,17)
InChIKeyXVWVSKQHCOWTFI-UHFFFAOYSA-N
XLogP2.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide?
The IUPAC name of 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide (CID 65260088) is 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide.
What is the SMILES notation for 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide?
The canonical SMILES for 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide is CN(CCCC(C)(C)C(N)=S)C1CCOCC1.
What is the InChIKey of 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide?
The InChIKey is XVWVSKQHCOWTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-13(2,12(14)17)7-4-8-15(3)11-5-9-16-10-6-11/h11H,4-10H2,1-3H3,(H2,14,17).
What are the key properties of 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide?
2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide has a molecular weight of 258.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide is sourced from PubChem (CID 65260088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).