3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide

C11H22N2S — CID 130979619

IUPAC3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide
SMILESCC1CN(C(C)CC(N)=S)C(C)(C)C1
InChIInChI=1S/C11H22N2S/c1-8-6-11(3,4)13(7-8)9(2)5-10(12)14/h8-9H,5-7H2,1-4H3,(H2,12,14)
InChIKeyYETVJSLZNHIGMO-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.17
Rot. Bonds3

About 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide

3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide (PubChem CID 130979619) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide
PubChem CID130979619
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide
SMILESCC1CN(C(C)CC(N)=S)C(C)(C)C1
InChIInChI=1S/C11H22N2S/c1-8-6-11(3,4)13(7-8)9(2)5-10(12)14/h8-9H,5-7H2,1-4H3,(H2,12,14)
InChIKeyYETVJSLZNHIGMO-UHFFFAOYSA-N
XLogP2.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide?
The IUPAC name of 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide (CID 130979619) is 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide.
What is the SMILES notation for 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide?
The canonical SMILES for 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide is CC1CN(C(C)CC(N)=S)C(C)(C)C1.
What is the InChIKey of 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide?
The InChIKey is YETVJSLZNHIGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-8-6-11(3,4)13(7-8)9(2)5-10(12)14/h8-9H,5-7H2,1-4H3,(H2,12,14).
What are the key properties of 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide?
3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide has a molecular weight of 214.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,4-trimethylpyrrolidin-1-yl)butanethioamide is sourced from PubChem (CID 130979619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).