[1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate

C23H26N4O3S — CID 138497206

IUPAC[1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate
SMILESCNC(=O)c1ccc(N2C(=O)CC(S/C(=N/C(C)(C)C)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-23(2,3)26-22(25-16-8-6-5-7-9-16)31-18-14-19(28)27(21(18)30)17-12-10-15(11-13-17)20(29)24-4/h5-13,18H,14H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyCJEAKWJJBOEROM-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.68
Rot. Bonds4

About [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate

[1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate (PubChem CID 138497206) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name[1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate
PubChem CID138497206
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name[1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate
SMILESCNC(=O)c1ccc(N2C(=O)CC(S/C(=N/C(C)(C)C)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-23(2,3)26-22(25-16-8-6-5-7-9-16)31-18-14-19(28)27(21(18)30)17-12-10-15(11-13-17)20(29)24-4/h5-13,18H,14H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyCJEAKWJJBOEROM-UHFFFAOYSA-N
XLogP3.68
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate?
The IUPAC name of [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate (CID 138497206) is [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate.
What is the SMILES notation for [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate?
The canonical SMILES for [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate is CNC(=O)c1ccc(N2C(=O)CC(S/C(=N/C(C)(C)C)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate?
The InChIKey is CJEAKWJJBOEROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-23(2,3)26-22(25-16-8-6-5-7-9-16)31-18-14-19(28)27(21(18)30)17-12-10-15(11-13-17)20(29)24-4/h5-13,18H,14H2,1-4H3,(H,24,29)(H,25,26).
What are the key properties of [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate?
[1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate has a molecular weight of 438.55 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate is sourced from PubChem (CID 138497206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).