(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate

C27H25N3O5S — CID 4664179

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H25N3O5S/c1-2-33-21-11-9-19(10-12-21)29-27(28-16-18-8-13-22-23(14-18)35-17-34-22)36-24-15-25(31)30(26(24)32)20-6-4-3-5-7-20/h3-14,24H,2,15-17H2,1H3,(H,28,29)
InChIKeyJLJGOMNYIRFYSM-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.85
Rot. Bonds7

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate (PubChem CID 4664179) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate
PubChem CID4664179
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H25N3O5S/c1-2-33-21-11-9-19(10-12-21)29-27(28-16-18-8-13-22-23(14-18)35-17-34-22)36-24-15-25(31)30(26(24)32)20-6-4-3-5-7-20/h3-14,24H,2,15-17H2,1H3,(H,28,29)
InChIKeyJLJGOMNYIRFYSM-UHFFFAOYSA-N
XLogP4.85
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate (CID 4664179) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate is CCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate?
The InChIKey is JLJGOMNYIRFYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-2-33-21-11-9-19(10-12-21)29-27(28-16-18-8-13-22-23(14-18)35-17-34-22)36-24-15-25(31)30(26(24)32)20-6-4-3-5-7-20/h3-14,24H,2,15-17H2,1H3,(H,28,29).
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate has a molecular weight of 503.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 4664179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).