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

C11H23N3S — CID 81464140

IUPAC2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C11H23N3S/c1-5-9(11(12)15)14-6-8(2)10(7-14)13(3)4/h8-10H,5-7H2,1-4H3,(H2,12,15)
InChIKeyHUNHCUMKARQWMI-UHFFFAOYSA-N
MW229.39 g/mol
LogP0.93
Rot. Bonds4

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

2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide (PubChem CID 81464140) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide
PubChem CID81464140
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C11H23N3S/c1-5-9(11(12)15)14-6-8(2)10(7-14)13(3)4/h8-10H,5-7H2,1-4H3,(H2,12,15)
InChIKeyHUNHCUMKARQWMI-UHFFFAOYSA-N
XLogP0.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 50.93
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]butanethioamide?
The IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide (CID 81464140) is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide is CCC(C(N)=S)N1CC(C)C(N(C)C)C1.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide?
The InChIKey is HUNHCUMKARQWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-5-9(11(12)15)14-6-8(2)10(7-14)13(3)4/h8-10H,5-7H2,1-4H3,(H2,12,15).
What are the key properties of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide?
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide has a molecular weight of 229.39 g/mol, XLogP of 0.93, 4 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]butanethioamide is sourced from PubChem (CID 81464140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).