2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide

C14H27N3OS — CID 55128615

IUPAC2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide
SMILESCCC(CC)(C(=O)N1CCCC1CN(C)C)C(N)=S
InChIInChI=1S/C14H27N3OS/c1-5-14(6-2,12(15)19)13(18)17-9-7-8-11(17)10-16(3)4/h11H,5-10H2,1-4H3,(H2,15,19)
InChIKeyMHOYERGJOJOZQF-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.63
Rot. Bonds6

About 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide

2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide (PubChem CID 55128615) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide
PubChem CID55128615
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide
SMILESCCC(CC)(C(=O)N1CCCC1CN(C)C)C(N)=S
InChIInChI=1S/C14H27N3OS/c1-5-14(6-2,12(15)19)13(18)17-9-7-8-11(17)10-16(3)4/h11H,5-10H2,1-4H3,(H2,15,19)
InChIKeyMHOYERGJOJOZQF-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide?
The IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide (CID 55128615) is 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide is CCC(CC)(C(=O)N1CCCC1CN(C)C)C(N)=S.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide?
The InChIKey is MHOYERGJOJOZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-5-14(6-2,12(15)19)13(18)17-9-7-8-11(17)10-16(3)4/h11H,5-10H2,1-4H3,(H2,15,19).
What are the key properties of 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide?
2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide has a molecular weight of 285.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide is sourced from PubChem (CID 55128615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).