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

C13H14N2O2S — CID 55037235

IUPAC4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1N1C(=O)CC(C)C1=O
InChIInChI=1S/C13H14N2O2S/c1-7-3-4-9(12(14)18)6-10(7)15-11(16)5-8(2)13(15)17/h3-4,6,8H,5H2,1-2H3,(H2,14,18)
InChIKeyZJZRUKJPSQEAMJ-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.53
Rot. Bonds2

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

4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 55037235) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
PubChem CID55037235
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1N1C(=O)CC(C)C1=O
InChIInChI=1S/C13H14N2O2S/c1-7-3-4-9(12(14)18)6-10(7)15-11(16)5-8(2)13(15)17/h3-4,6,8H,5H2,1-2H3,(H2,14,18)
InChIKeyZJZRUKJPSQEAMJ-UHFFFAOYSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.53
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 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide (CID 55037235) is 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide is Cc1ccc(C(N)=S)cc1N1C(=O)CC(C)C1=O.
What is the InChIKey of 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is ZJZRUKJPSQEAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-3-4-9(12(14)18)6-10(7)15-11(16)5-8(2)13(15)17/h3-4,6,8H,5H2,1-2H3,(H2,14,18).
What are the key properties of 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 262.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 55037235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).