3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide

C14H30N2OS — CID 63285359

IUPAC3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide
SMILESCCCCC(CC)CN(CCOC)CCC(N)=S
InChIInChI=1S/C14H30N2OS/c1-4-6-7-13(5-2)12-16(10-11-17-3)9-8-14(15)18/h13H,4-12H2,1-3H3,(H2,15,18)
InChIKeyVTMDFLWNNGUKLA-UHFFFAOYSA-N
MW274.47 g/mol
LogP2.83
Rot. Bonds12

About 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide

3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide (PubChem CID 63285359) has the molecular formula C14H30N2OS and a molecular weight of 274.47 g/mol. Its IUPAC name is 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide
PubChem CID63285359
Molecular FormulaC14H30N2OS
Molecular Weight274.47 g/mol
Exact Mass274.21
IUPAC Name3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide
SMILESCCCCC(CC)CN(CCOC)CCC(N)=S
InChIInChI=1S/C14H30N2OS/c1-4-6-7-13(5-2)12-16(10-11-17-3)9-8-14(15)18/h13H,4-12H2,1-3H3,(H2,15,18)
InChIKeyVTMDFLWNNGUKLA-UHFFFAOYSA-N
XLogP2.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 52.83
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 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide (CID 63285359) is 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide is CCCCC(CC)CN(CCOC)CCC(N)=S.
What is the InChIKey of 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide?
The InChIKey is VTMDFLWNNGUKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2OS/c1-4-6-7-13(5-2)12-16(10-11-17-3)9-8-14(15)18/h13H,4-12H2,1-3H3,(H2,15,18).
What are the key properties of 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide?
3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide has a molecular weight of 274.47 g/mol, XLogP of 2.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylhexyl(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 63285359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).