(2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate

C19H17N3O4S — CID 652180

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C19H17N3O4S/c1-20-19(21-12-7-8-14-15(9-12)26-11-25-14)27-16-10-17(23)22(18(16)24)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKeyOSDYIWFZKNEIDO-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.88
Rot. Bonds3

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate (PubChem CID 652180) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate
PubChem CID652180
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C19H17N3O4S/c1-20-19(21-12-7-8-14-15(9-12)26-11-25-14)27-16-10-17(23)22(18(16)24)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKeyOSDYIWFZKNEIDO-UHFFFAOYSA-N
XLogP2.88
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-yl)-N'-methylcarbamimidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate (CID 652180) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate is C/N=C(/Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate?
The InChIKey is OSDYIWFZKNEIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-20-19(21-12-7-8-14-15(9-12)26-11-25-14)27-16-10-17(23)22(18(16)24)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,21).
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate has a molecular weight of 383.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 652180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).