2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide

C16H24N2OS — CID 83227479

IUPAC2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCCC1CCC(C)N1CCOc1ccccc1C(N)=S
InChIInChI=1S/C16H24N2OS/c1-3-13-9-8-12(2)18(13)10-11-19-15-7-5-4-6-14(15)16(17)20/h4-7,12-13H,3,8-11H2,1-2H3,(H2,17,20)
InChIKeyBDKPWOREZYFERJ-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.96
Rot. Bonds6

About 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide

2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 83227479) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID83227479
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCCC1CCC(C)N1CCOc1ccccc1C(N)=S
InChIInChI=1S/C16H24N2OS/c1-3-13-9-8-12(2)18(13)10-11-19-15-7-5-4-6-14(15)16(17)20/h4-7,12-13H,3,8-11H2,1-2H3,(H2,17,20)
InChIKeyBDKPWOREZYFERJ-UHFFFAOYSA-N
XLogP2.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
CID 83219428
2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 80579353
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
CID 63164009
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide
CID 83226847
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide (CID 83227479) is 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide is CCC1CCC(C)N1CCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is BDKPWOREZYFERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-13-9-8-12(2)18(13)10-11-19-15-7-5-4-6-14(15)16(17)20/h4-7,12-13H,3,8-11H2,1-2H3,(H2,17,20).
What are the key properties of 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 83227479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).