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

C20H21N3O3S — CID 3623574

IUPAC(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc(C/N=C(\Nc2ccccc2)SC2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-23-18(24)12-17(19(23)25)27-20(22-15-6-4-3-5-7-15)21-13-14-8-10-16(26-2)11-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)
InChIKeyCLBLLAARXLHBNN-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.15
Rot. Bonds5

About (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate

(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (PubChem CID 3623574) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
PubChem CID3623574
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc(C/N=C(\Nc2ccccc2)SC2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-23-18(24)12-17(19(23)25)27-20(22-15-6-4-3-5-7-15)21-13-14-8-10-16(26-2)11-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)
InChIKeyCLBLLAARXLHBNN-UHFFFAOYSA-N
XLogP3.15
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
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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Related Compounds

2-[(2-anilino-2-oxoethyl)sulfanyl]-N-(4-methoxybenzyl)acetamide
CID 578565
3-(4-Fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 5080198
2-(4-Methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 2840254
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-oxo-1-(4-propoxyphenyl)-3-pyrrolidinecarboxamide
CID 3154428
(2Z)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3695704
2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
CID 46902737
N-(4-methoxyphenyl)-2-{[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135419163
2-(4-Methoxyphenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 2839840
2-[(2E)-2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-YL]-N-phenylacetamide
CID 135472706
N-(2-fluorophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 644392
(2Z)-N-ethyl-3-(4-fluorobenzyl)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 649352
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661505

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The IUPAC name of (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (CID 3623574) is (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.
What is the SMILES notation for (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The canonical SMILES for (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is COc1ccc(C/N=C(\Nc2ccccc2)SC2CC(=O)N(C)C2=O)cc1.
What is the InChIKey of (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The InChIKey is CLBLLAARXLHBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-23-18(24)12-17(19(23)25)27-20(22-15-6-4-3-5-7-15)21-13-14-8-10-16(26-2)11-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22).
What are the key properties of (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate has a molecular weight of 383.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is sourced from PubChem (CID 3623574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).