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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Related Compounds

2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide
CID 146228589
1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
CID 101132594
1-[2-[2-[2-[2-(2,5-dioxo-3-tetracontylpyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
CID 90684404
1-[2-[2-[2-[2-(2,5-dioxo-3-tetracontylpyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-octatriacontylpyrrolidine-2,5-dione
CID 101132520
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
2-amino-6-(2,5-dioxo-3-tetracosylpyrrolidin-1-yl)hexanoic acid
CID 90369111
1-octyl-3-(octylamino)pyrrolidine-2,5-dione
CID 512833
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
CID 6365999
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-butyl-1-hydroxypyrrolidine-2,5-dione
CID 59622423

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).