N,N-diethyl-4-methyl-3-oxohexanethioamide

C11H21NOS — CID 176922255

IUPACN,N-diethyl-4-methyl-3-oxohexanethioamide
SMILESCCC(C)C(=O)CC(=S)N(CC)CC
InChIInChI=1S/C11H21NOS/c1-5-9(4)10(13)8-11(14)12(6-2)7-3/h9H,5-8H2,1-4H3
InChIKeyUMOSVVBCGGOPCB-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.66
Rot. Bonds6

About N,N-diethyl-4-methyl-3-oxohexanethioamide

N,N-diethyl-4-methyl-3-oxohexanethioamide (PubChem CID 176922255) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is N,N-diethyl-4-methyl-3-oxohexanethioamide.

Molecular Properties

Compound NameN,N-diethyl-4-methyl-3-oxohexanethioamide
PubChem CID176922255
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC NameN,N-diethyl-4-methyl-3-oxohexanethioamide
SMILESCCC(C)C(=O)CC(=S)N(CC)CC
InChIInChI=1S/C11H21NOS/c1-5-9(4)10(13)8-11(14)12(6-2)7-3/h9H,5-8H2,1-4H3
InChIKeyUMOSVVBCGGOPCB-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-diethyl-4-methyl-3-oxohexanethioamide?
The IUPAC name of N,N-diethyl-4-methyl-3-oxohexanethioamide (CID 176922255) is N,N-diethyl-4-methyl-3-oxohexanethioamide.
What is the SMILES notation for N,N-diethyl-4-methyl-3-oxohexanethioamide?
The canonical SMILES for N,N-diethyl-4-methyl-3-oxohexanethioamide is CCC(C)C(=O)CC(=S)N(CC)CC.
What is the InChIKey of N,N-diethyl-4-methyl-3-oxohexanethioamide?
The InChIKey is UMOSVVBCGGOPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-5-9(4)10(13)8-11(14)12(6-2)7-3/h9H,5-8H2,1-4H3.
What are the key properties of N,N-diethyl-4-methyl-3-oxohexanethioamide?
N,N-diethyl-4-methyl-3-oxohexanethioamide has a molecular weight of 215.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methyl-3-oxohexanethioamide is sourced from PubChem (CID 176922255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).