4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione

C11H16N2S — CID 5375878

IUPAC4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione
SMILESCC1(C)CC(=S)N=C1/C=C1\CCCN1
InChIInChI=1S/C11H16N2S/c1-11(2)7-10(14)13-9(11)6-8-4-3-5-12-8/h6,12H,3-5,7H2,1-2H3/b8-6+
InChIKeyYXAWNJLZLZWRQA-SOFGYWHQSA-N
MW208.33 g/mol
LogP2.45
Rot. Bonds1

About 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione

4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione (PubChem CID 5375878) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione.

Molecular Properties

Compound Name4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione
PubChem CID5375878
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione
SMILESCC1(C)CC(=S)N=C1/C=C1\CCCN1
InChIInChI=1S/C11H16N2S/c1-11(2)7-10(14)13-9(11)6-8-4-3-5-12-8/h6,12H,3-5,7H2,1-2H3/b8-6+
InChIKeyYXAWNJLZLZWRQA-SOFGYWHQSA-N
XLogP2.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolidine, 4,4-dimethyl-2-(4,4,5-trimethyl-1-pyrrolin-2-yl)methylene-
CID 171384716
(2E)-4,4-diethyl-2-ethylidene-N-methylpyrrolidin-3-imine
CID 170606240
(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium
CID 2315560
5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine
CID 7062678
(5Z)-5-[(4,4-dimethyl-2,3-dihydropyrrol-5-yl)methylidene]-3,3-dimethyl-2-methylidenepyrrolidine
CID 10932924
N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 11045888
N,5,5-trimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
CID 11045889
4,4-dimethyl-5-[(Z)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione
CID 21160858
(E)-4-methylimino-4-pyrrolidin-3-ylbut-2-en-2-amine
CID 144740191
(5E)-5-[(4,4-dimethyl-2,3-dihydropyrrol-5-yl)methylidene]-3,3-dimethyl-2-methylidenepyrrolidine
CID 177389521

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione?
The IUPAC name of 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione (CID 5375878) is 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione.
What is the SMILES notation for 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione?
The canonical SMILES for 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione is CC1(C)CC(=S)N=C1/C=C1\CCCN1.
What is the InChIKey of 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione?
The InChIKey is YXAWNJLZLZWRQA-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H16N2S/c1-11(2)7-10(14)13-9(11)6-8-4-3-5-12-8/h6,12H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione?
4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione has a molecular weight of 208.33 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[(E)-pyrrolidin-2-ylidenemethyl]-3H-pyrrole-2-thione is sourced from PubChem (CID 5375878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).