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

C14H28N2OS — CID 55252378

IUPAC3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
SMILESCCC1CCCCC1N(CCOC)CCC(N)=S
InChIInChI=1S/C14H28N2OS/c1-3-12-6-4-5-7-13(12)16(10-11-17-2)9-8-14(15)18/h12-13H,3-11H2,1-2H3,(H2,15,18)
InChIKeyODVSTTADHNJMCO-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.58
Rot. Bonds8

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

3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide (PubChem CID 55252378) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
PubChem CID55252378
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
SMILESCCC1CCCCC1N(CCOC)CCC(N)=S
InChIInChI=1S/C14H28N2OS/c1-3-12-6-4-5-7-13(12)16(10-11-17-2)9-8-14(15)18/h12-13H,3-11H2,1-2H3,(H2,15,18)
InChIKeyODVSTTADHNJMCO-UHFFFAOYSA-N
XLogP2.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.58
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-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide (CID 55252378) is 3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide is CCC1CCCCC1N(CCOC)CCC(N)=S.
What is the InChIKey of 3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is ODVSTTADHNJMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-3-12-6-4-5-7-13(12)16(10-11-17-2)9-8-14(15)18/h12-13H,3-11H2,1-2H3,(H2,15,18).
What are the key properties of 3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 272.46 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 55252378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).