N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide

C18H32N2O2S — CID 155383633

IUPACN-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide
SMILESCCCCCC1CC(=O)N(CCCCNC(=S)C(C)(C)C)C1=O
InChIInChI=1S/C18H32N2O2S/c1-5-6-7-10-14-13-15(21)20(16(14)22)12-9-8-11-19-17(23)18(2,3)4/h14H,5-13H2,1-4H3,(H,19,23)
InChIKeyHGFXUYHWJUTUNS-UHFFFAOYSA-N
MW340.53 g/mol
LogP3.69
Rot. Bonds9

About N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide

N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide (PubChem CID 155383633) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide.

Molecular Properties

Compound NameN-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide
PubChem CID155383633
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC NameN-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide
SMILESCCCCCC1CC(=O)N(CCCCNC(=S)C(C)(C)C)C1=O
InChIInChI=1S/C18H32N2O2S/c1-5-6-7-10-14-13-15(21)20(16(14)22)12-9-8-11-19-17(23)18(2,3)4/h14H,5-13H2,1-4H3,(H,19,23)
InChIKeyHGFXUYHWJUTUNS-UHFFFAOYSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide?
The IUPAC name of N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide (CID 155383633) is N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide.
What is the SMILES notation for N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide?
The canonical SMILES for N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide is CCCCCC1CC(=O)N(CCCCNC(=S)C(C)(C)C)C1=O.
What is the InChIKey of N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide?
The InChIKey is HGFXUYHWJUTUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-5-6-7-10-14-13-15(21)20(16(14)22)12-9-8-11-19-17(23)18(2,3)4/h14H,5-13H2,1-4H3,(H,19,23).
What are the key properties of N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide?
N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide has a molecular weight of 340.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide is sourced from PubChem (CID 155383633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).