2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide

C11H22N2OS — CID 116509860

IUPAC2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide
SMILESCCC1CCC(C)N1C(=S)NCCOC
InChIInChI=1S/C11H22N2OS/c1-4-10-6-5-9(2)13(10)11(15)12-7-8-14-3/h9-10H,4-8H2,1-3H3,(H,12,15)
InChIKeyIIBDDGFHBTWRHL-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.77
Rot. Bonds4

About 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide

2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide (PubChem CID 116509860) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide
PubChem CID116509860
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide
SMILESCCC1CCC(C)N1C(=S)NCCOC
InChIInChI=1S/C11H22N2OS/c1-4-10-6-5-9(2)13(10)11(15)12-7-8-14-3/h9-10H,4-8H2,1-3H3,(H,12,15)
InChIKeyIIBDDGFHBTWRHL-UHFFFAOYSA-N
XLogP1.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide?
The IUPAC name of 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide (CID 116509860) is 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide?
The canonical SMILES for 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide is CCC1CCC(C)N1C(=S)NCCOC.
What is the InChIKey of 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide?
The InChIKey is IIBDDGFHBTWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-4-10-6-5-9(2)13(10)11(15)12-7-8-14-3/h9-10H,4-8H2,1-3H3,(H,12,15).
What are the key properties of 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide?
2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide has a molecular weight of 230.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 116509860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).