N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide

C14H28N2OS — CID 115687461

IUPACN-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCC(CC)(CC)C1
InChIInChI=1S/C14H28N2OS/c1-4-14(5-2)8-10-16(12-14)13(18)15-9-7-11-17-6-3/h4-12H2,1-3H3,(H,15,18)
InChIKeyLKPBCRIOUFVGOD-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.80
Rot. Bonds7

About N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide

N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide (PubChem CID 115687461) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide
PubChem CID115687461
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCC(CC)(CC)C1
InChIInChI=1S/C14H28N2OS/c1-4-14(5-2)8-10-16(12-14)13(18)15-9-7-11-17-6-3/h4-12H2,1-3H3,(H,15,18)
InChIKeyLKPBCRIOUFVGOD-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.80
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 N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide (CID 115687461) is N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide is CCOCCCNC(=S)N1CCC(CC)(CC)C1.
What is the InChIKey of N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide?
The InChIKey is LKPBCRIOUFVGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-4-14(5-2)8-10-16(12-14)13(18)15-9-7-11-17-6-3/h4-12H2,1-3H3,(H,15,18).
What are the key properties of N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide?
N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide has a molecular weight of 272.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 115687461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).