N-(2,5-dimethylheptan-2-yl)ethanethioamide

C11H23NS — CID 144761004

IUPACN-(2,5-dimethylheptan-2-yl)ethanethioamide
SMILESCCC(C)CCC(C)(C)NC(C)=S
InChIInChI=1S/C11H23NS/c1-6-9(2)7-8-11(4,5)12-10(3)13/h9H,6-8H2,1-5H3,(H,12,13)
InChIKeyNWYUDKWAXGSVJE-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.53
Rot. Bonds5

About N-(2,5-dimethylheptan-2-yl)ethanethioamide

N-(2,5-dimethylheptan-2-yl)ethanethioamide (PubChem CID 144761004) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is N-(2,5-dimethylheptan-2-yl)ethanethioamide.

Molecular Properties

Compound NameN-(2,5-dimethylheptan-2-yl)ethanethioamide
PubChem CID144761004
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC NameN-(2,5-dimethylheptan-2-yl)ethanethioamide
SMILESCCC(C)CCC(C)(C)NC(C)=S
InChIInChI=1S/C11H23NS/c1-6-9(2)7-8-11(4,5)12-10(3)13/h9H,6-8H2,1-5H3,(H,12,13)
InChIKeyNWYUDKWAXGSVJE-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2,5-dimethylheptan-2-yl)ethanethioamide?
The IUPAC name of N-(2,5-dimethylheptan-2-yl)ethanethioamide (CID 144761004) is N-(2,5-dimethylheptan-2-yl)ethanethioamide.
What is the SMILES notation for N-(2,5-dimethylheptan-2-yl)ethanethioamide?
The canonical SMILES for N-(2,5-dimethylheptan-2-yl)ethanethioamide is CCC(C)CCC(C)(C)NC(C)=S.
What is the InChIKey of N-(2,5-dimethylheptan-2-yl)ethanethioamide?
The InChIKey is NWYUDKWAXGSVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-6-9(2)7-8-11(4,5)12-10(3)13/h9H,6-8H2,1-5H3,(H,12,13).
What are the key properties of N-(2,5-dimethylheptan-2-yl)ethanethioamide?
N-(2,5-dimethylheptan-2-yl)ethanethioamide has a molecular weight of 201.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylheptan-2-yl)ethanethioamide is sourced from PubChem (CID 144761004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).