2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide

C15H18N2O2S — CID 43437618

IUPAC2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCCC1(CC)CC(=O)N(c2ccccc2C(N)=S)C1=O
InChIInChI=1S/C15H18N2O2S/c1-3-15(4-2)9-12(18)17(14(15)19)11-8-6-5-7-10(11)13(16)20/h5-8H,3-4,9H2,1-2H3,(H2,16,20)
InChIKeyQUMDXFKCDCVBGK-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.39
Rot. Bonds4

About 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide

2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 43437618) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
PubChem CID43437618
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCCC1(CC)CC(=O)N(c2ccccc2C(N)=S)C1=O
InChIInChI=1S/C15H18N2O2S/c1-3-15(4-2)9-12(18)17(14(15)19)11-8-6-5-7-10(11)13(16)20/h5-8H,3-4,9H2,1-2H3,(H2,16,20)
InChIKeyQUMDXFKCDCVBGK-UHFFFAOYSA-N
XLogP2.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 62946930
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 43437473
1-(3-amino-4-pyridinyl)-3,3-diethylpyrrolidine-2,5-dione
CID 63063639
2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide
CID 43345994
2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 43437490
1-(3-chloro-4-hydroxyphenyl)-3,3-diethylpyrrolidine-2,5-dione
CID 64787339
2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 43437399
3,3-diethyl-1-phenylpiperidine-2,6-dione
CID 3028428
1-(3-amino-4-methylphenyl)-3,3-diethylpyrrolidine-2,5-dione
CID 43437304
3,3-diethyl-1-(5-iodo-2-pyridinyl)pyrrolidine-2,5-dione
CID 65100869
(3R)-3-ethyl-3-methyl-1-phenylpyrrolidine-2,5-dione
CID 1331361
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid
CID 63614011

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide (CID 43437618) is 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide is CCC1(CC)CC(=O)N(c2ccccc2C(N)=S)C1=O.
What is the InChIKey of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is QUMDXFKCDCVBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-15(4-2)9-12(18)17(14(15)19)11-8-6-5-7-10(11)13(16)20/h5-8H,3-4,9H2,1-2H3,(H2,16,20).
What are the key properties of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 290.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 43437618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).