N,N-diethyl-6-methyl-3-oxoheptanethioamide

C12H23NOS — CID 176921656

IUPACN,N-diethyl-6-methyl-3-oxoheptanethioamide
SMILESCCN(CC)C(=S)CC(=O)CCC(C)C
InChIInChI=1S/C12H23NOS/c1-5-13(6-2)12(15)9-11(14)8-7-10(3)4/h10H,5-9H2,1-4H3
InChIKeyOKNSEHWLQNDWNY-UHFFFAOYSA-N
MW229.39 g/mol
LogP3.05
Rot. Bonds7

About N,N-diethyl-6-methyl-3-oxoheptanethioamide

N,N-diethyl-6-methyl-3-oxoheptanethioamide (PubChem CID 176921656) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is N,N-diethyl-6-methyl-3-oxoheptanethioamide.

Molecular Properties

Compound NameN,N-diethyl-6-methyl-3-oxoheptanethioamide
PubChem CID176921656
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC NameN,N-diethyl-6-methyl-3-oxoheptanethioamide
SMILESCCN(CC)C(=S)CC(=O)CCC(C)C
InChIInChI=1S/C12H23NOS/c1-5-13(6-2)12(15)9-11(14)8-7-10(3)4/h10H,5-9H2,1-4H3
InChIKeyOKNSEHWLQNDWNY-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 53.05
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-6-methyl-3-oxoheptanethioamide?
The IUPAC name of N,N-diethyl-6-methyl-3-oxoheptanethioamide (CID 176921656) is N,N-diethyl-6-methyl-3-oxoheptanethioamide.
What is the SMILES notation for N,N-diethyl-6-methyl-3-oxoheptanethioamide?
The canonical SMILES for N,N-diethyl-6-methyl-3-oxoheptanethioamide is CCN(CC)C(=S)CC(=O)CCC(C)C.
What is the InChIKey of N,N-diethyl-6-methyl-3-oxoheptanethioamide?
The InChIKey is OKNSEHWLQNDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-5-13(6-2)12(15)9-11(14)8-7-10(3)4/h10H,5-9H2,1-4H3.
What are the key properties of N,N-diethyl-6-methyl-3-oxoheptanethioamide?
N,N-diethyl-6-methyl-3-oxoheptanethioamide has a molecular weight of 229.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-methyl-3-oxoheptanethioamide is sourced from PubChem (CID 176921656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).