2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide

C12H22N2OS — CID 79181037

IUPAC2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide
SMILESCCCC(C(=O)N1CC(C)C(C)C1)C(N)=S
InChIInChI=1S/C12H22N2OS/c1-4-5-10(11(13)16)12(15)14-6-8(2)9(3)7-14/h8-10H,4-7H2,1-3H3,(H2,13,16)
InChIKeyYZTZEPUHJRNRFM-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.80
Rot. Bonds4

About 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide

2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide (PubChem CID 79181037) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide
PubChem CID79181037
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide
SMILESCCCC(C(=O)N1CC(C)C(C)C1)C(N)=S
InChIInChI=1S/C12H22N2OS/c1-4-5-10(11(13)16)12(15)14-6-8(2)9(3)7-14/h8-10H,4-7H2,1-3H3,(H2,13,16)
InChIKeyYZTZEPUHJRNRFM-UHFFFAOYSA-N
XLogP1.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.80
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 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide?
The IUPAC name of 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide (CID 79181037) is 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide?
The canonical SMILES for 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide is CCCC(C(=O)N1CC(C)C(C)C1)C(N)=S.
What is the InChIKey of 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide?
The InChIKey is YZTZEPUHJRNRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-4-5-10(11(13)16)12(15)14-6-8(2)9(3)7-14/h8-10H,4-7H2,1-3H3,(H2,13,16).
What are the key properties of 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide?
2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide has a molecular weight of 242.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide is sourced from PubChem (CID 79181037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).