2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide

C9H19N3S — CID 81465494

IUPAC2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide
SMILESCC1CN(CC(N)=S)CC1N(C)C
InChIInChI=1S/C9H19N3S/c1-7-4-12(6-9(10)13)5-8(7)11(2)3/h7-8H,4-6H2,1-3H3,(H2,10,13)
InChIKeyJGFKWSLIOYKIAO-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.15
Rot. Bonds3

About 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide

2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide (PubChem CID 81465494) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide
PubChem CID81465494
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide
SMILESCC1CN(CC(N)=S)CC1N(C)C
InChIInChI=1S/C9H19N3S/c1-7-4-12(6-9(10)13)5-8(7)11(2)3/h7-8H,4-6H2,1-3H3,(H2,10,13)
InChIKeyJGFKWSLIOYKIAO-UHFFFAOYSA-N
XLogP0.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide?
The IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide (CID 81465494) is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide is CC1CN(CC(N)=S)CC1N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide?
The InChIKey is JGFKWSLIOYKIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-7-4-12(6-9(10)13)5-8(7)11(2)3/h7-8H,4-6H2,1-3H3,(H2,10,13).
What are the key properties of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide?
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide has a molecular weight of 201.34 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide is sourced from PubChem (CID 81465494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).