2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide

C14H16N2O2S — CID 79181265

IUPAC2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1C(=O)N(Cc2ccccc2C(N)=S)C(=O)C1C
InChIInChI=1S/C14H16N2O2S/c1-8-9(2)14(18)16(13(8)17)7-10-5-3-4-6-11(10)12(15)19/h3-6,8-9H,7H2,1-2H3,(H2,15,19)
InChIKeyQIMRRHFAWMVTKW-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.46
Rot. Bonds3

About 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide

2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 79181265) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID79181265
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1C(=O)N(Cc2ccccc2C(N)=S)C(=O)C1C
InChIInChI=1S/C14H16N2O2S/c1-8-9(2)14(18)16(13(8)17)7-10-5-3-4-6-11(10)12(15)19/h3-6,8-9H,7H2,1-2H3,(H2,15,19)
InChIKeyQIMRRHFAWMVTKW-UHFFFAOYSA-N
XLogP1.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 79181265) is 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide is CC1C(=O)N(Cc2ccccc2C(N)=S)C(=O)C1C.
What is the InChIKey of 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is QIMRRHFAWMVTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8-9(2)14(18)16(13(8)17)7-10-5-3-4-6-11(10)12(15)19/h3-6,8-9H,7H2,1-2H3,(H2,15,19).
What are the key properties of 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide?
2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 276.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 79181265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).