1,2-dimethylpyrrolidine-3-thione

C6H11NS — CID 163903892

IUPAC1,2-dimethylpyrrolidine-3-thione
SMILESCC1C(=S)CCN1C
InChIInChI=1S/C6H11NS/c1-5-6(8)3-4-7(5)2/h5H,3-4H2,1-2H3
InChIKeyQMFKNXFOCAZCRK-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.08
Rot. Bonds

About 1,2-dimethylpyrrolidine-3-thione

1,2-dimethylpyrrolidine-3-thione (PubChem CID 163903892) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 1,2-dimethylpyrrolidine-3-thione.

Molecular Properties

Compound Name1,2-dimethylpyrrolidine-3-thione
PubChem CID163903892
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name1,2-dimethylpyrrolidine-3-thione
SMILESCC1C(=S)CCN1C
InChIInChI=1S/C6H11NS/c1-5-6(8)3-4-7(5)2/h5H,3-4H2,1-2H3
InChIKeyQMFKNXFOCAZCRK-UHFFFAOYSA-N
XLogP1.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyrrolidine-3-thione?
The IUPAC name of 1,2-dimethylpyrrolidine-3-thione (CID 163903892) is 1,2-dimethylpyrrolidine-3-thione.
What is the SMILES notation for 1,2-dimethylpyrrolidine-3-thione?
The canonical SMILES for 1,2-dimethylpyrrolidine-3-thione is CC1C(=S)CCN1C.
What is the InChIKey of 1,2-dimethylpyrrolidine-3-thione?
The InChIKey is QMFKNXFOCAZCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-5-6(8)3-4-7(5)2/h5H,3-4H2,1-2H3.
What are the key properties of 1,2-dimethylpyrrolidine-3-thione?
1,2-dimethylpyrrolidine-3-thione has a molecular weight of 129.23 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpyrrolidine-3-thione is sourced from PubChem (CID 163903892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).