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

C21H23N3O3S — CID 3126837

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc(C)c(C)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H23N3O3S/c1-13-5-6-15(11-14(13)2)23-21(22-3)28-18-12-19(25)24(20(18)26)16-7-9-17(27-4)10-8-16/h5-11,18H,12H2,1-4H3,(H,22,23)
InChIKeyWSIKUVDZKVQLGC-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.78
Rot. Bonds4

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

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate (PubChem CID 3126837) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate
PubChem CID3126837
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc(C)c(C)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H23N3O3S/c1-13-5-6-15(11-14(13)2)23-21(22-3)28-18-12-19(25)24(20(18)26)16-7-9-17(27-4)10-8-16/h5-11,18H,12H2,1-4H3,(H,22,23)
InChIKeyWSIKUVDZKVQLGC-UHFFFAOYSA-N
XLogP3.78
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate (CID 3126837) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate is C/N=C(/Nc1ccc(C)c(C)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate?
The InChIKey is WSIKUVDZKVQLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-5-6-15(11-14(13)2)23-21(22-3)28-18-12-19(25)24(20(18)26)16-7-9-17(27-4)10-8-16/h5-11,18H,12H2,1-4H3,(H,22,23).
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate has a molecular weight of 397.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 3126837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).