N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide

C16H26N2OS — CID 19853198

IUPACN-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide
SMILESCCN(CC)CCNC(=S)COc1cccc(C)c1C
InChIInChI=1S/C16H26N2OS/c1-5-18(6-2)11-10-17-16(20)12-19-15-9-7-8-13(3)14(15)4/h7-9H,5-6,10-12H2,1-4H3,(H,17,20)
InChIKeyVZAGEFXKGDJEAK-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.94
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide

N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide (PubChem CID 19853198) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide
PubChem CID19853198
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide
SMILESCCN(CC)CCNC(=S)COc1cccc(C)c1C
InChIInChI=1S/C16H26N2OS/c1-5-18(6-2)11-10-17-16(20)12-19-15-9-7-8-13(3)14(15)4/h7-9H,5-6,10-12H2,1-4H3,(H,17,20)
InChIKeyVZAGEFXKGDJEAK-UHFFFAOYSA-N
XLogP2.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.94
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 N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide (CID 19853198) is N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide is CCN(CC)CCNC(=S)COc1cccc(C)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide?
The InChIKey is VZAGEFXKGDJEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-5-18(6-2)11-10-17-16(20)12-19-15-9-7-8-13(3)14(15)4/h7-9H,5-6,10-12H2,1-4H3,(H,17,20).
What are the key properties of N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide?
N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide has a molecular weight of 294.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(2,3-dimethylphenoxy)ethanethioamide is sourced from PubChem (CID 19853198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).