(2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate

C19H19N3O3S — CID 2867306

IUPAC(2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc(C/N=C(\Nc2ccccc2)SC2CC(=O)NC2=O)cc1
InChIInChI=1S/C19H19N3O3S/c1-25-15-9-7-13(8-10-15)12-20-19(21-14-5-3-2-4-6-14)26-16-11-17(23)22-18(16)24/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyDXCHRTPJBRKGQE-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.81
Rot. Bonds5

About (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate

(2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (PubChem CID 2867306) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
PubChem CID2867306
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc(C/N=C(\Nc2ccccc2)SC2CC(=O)NC2=O)cc1
InChIInChI=1S/C19H19N3O3S/c1-25-15-9-7-13(8-10-15)12-20-19(21-14-5-3-2-4-6-14)26-16-11-17(23)22-18(16)24/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyDXCHRTPJBRKGQE-UHFFFAOYSA-N
XLogP2.81
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.81
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 (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (CID 2867306) is (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is COc1ccc(C/N=C(\Nc2ccccc2)SC2CC(=O)NC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The InChIKey is DXCHRTPJBRKGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-25-15-9-7-13(8-10-15)12-20-19(21-14-5-3-2-4-6-14)26-16-11-17(23)22-18(16)24/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
(2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate has a molecular weight of 369.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is sourced from PubChem (CID 2867306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).