2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione

C13H26N2S — CID 176601955

IUPAC2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione
SMILESCC(C)N(CCC1NCCC1=S)C(C)(C)C
InChIInChI=1S/C13H26N2S/c1-10(2)15(13(3,4)5)9-7-11-12(16)6-8-14-11/h10-11,14H,6-9H2,1-5H3
InChIKeyARQWLBAKZADXAZ-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.62
Rot. Bonds4

About 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione

2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione (PubChem CID 176601955) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione.

Molecular Properties

Compound Name2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione
PubChem CID176601955
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione
SMILESCC(C)N(CCC1NCCC1=S)C(C)(C)C
InChIInChI=1S/C13H26N2S/c1-10(2)15(13(3,4)5)9-7-11-12(16)6-8-14-11/h10-11,14H,6-9H2,1-5H3
InChIKeyARQWLBAKZADXAZ-UHFFFAOYSA-N
XLogP2.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[ethyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione
CID 176601014
2-[2-[dimethylamino(methyl)amino]ethyl]pyrrolidine-3-thione
CID 168883475
2-[[cyclopentyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione
CID 176601035
2-[[cyclopropyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione
CID 176601985
2-[(dimethylamino)methyl]pyrrolidine-3-thione;ethane
CID 168883162
2-[[2-(dimethylamino)ethyl-methylamino]methyl]pyrrolidine-3-thione
CID 168883286
5-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidin-3-ol
CID 176601408
5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione
CID 176600937
N-[(3,3-difluoropyrrolidin-2-yl)methyl]-2-methyl-N-propan-2-ylpropan-2-amine
CID 176600925
2-[tert-butyl(propan-2-yl)amino]ethanol
CID 54545866
2-(2,2-dimethylpropyl)pyrrolidin-3-one
CID 83826483
N-[3-[tert-butyl(propan-2-yl)amino]propyl]-N-methyl-N',N'-di(propan-2-yl)propane-1,3-diamine
CID 170213540

Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione?
The IUPAC name of 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione (CID 176601955) is 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione.
What is the SMILES notation for 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione?
The canonical SMILES for 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione is CC(C)N(CCC1NCCC1=S)C(C)(C)C.
What is the InChIKey of 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione?
The InChIKey is ARQWLBAKZADXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-10(2)15(13(3,4)5)9-7-11-12(16)6-8-14-11/h10-11,14H,6-9H2,1-5H3.
What are the key properties of 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione?
2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione has a molecular weight of 242.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione is sourced from PubChem (CID 176601955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).