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

C19H18ClN3O3S — CID 3126862

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(\Nc1cccc(Cl)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H18ClN3O3S/c1-21-19(22-13-5-3-4-12(20)10-13)27-16-11-17(24)23(18(16)25)14-6-8-15(26-2)9-7-14/h3-10,16H,11H2,1-2H3,(H,21,22)
InChIKeyIZAZLLHGHRHGQL-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.81
Rot. Bonds4

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

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate (PubChem CID 3126862) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate
PubChem CID3126862
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(\Nc1cccc(Cl)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H18ClN3O3S/c1-21-19(22-13-5-3-4-12(20)10-13)27-16-11-17(24)23(18(16)25)14-6-8-15(26-2)9-7-14/h3-10,16H,11H2,1-2H3,(H,21,22)
InChIKeyIZAZLLHGHRHGQL-UHFFFAOYSA-N
XLogP3.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.81
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

N-[4-(4-chlorophenoxy)phenyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135410963
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate
CID 3126836
3-(4-Methoxyphenyl)-2-(4-methoxyphenyl)imino-4-thiazolidinone
CID 1241395
2-[(2E)-2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-YL]-N-phenylacetamide
CID 135472706
2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl N'-(4-fluorophenyl)-N-methylcarbamimidothioate
CID 3126858
(2Z)-N-(3-chlorophenyl)-2-[(3-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139928
(2Z)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139951
(E)-N-Ethyl-N'-(3-fluorophenyl)-1-{[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-YL]sulfanyl}methanimidamide
CID 3239631
1-[4-(hexyloxy)phenyl]-2,5-dioxo-3-pyrrolidinyl N,N'-diethylimidothiocarbamate
CID 3593971
1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl N,N'-diethylcarbamimidothioate
CID 4021801
3-((4,6-Dihydroxy-5-propylpyrimidin-2-yl)thio)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione hydrochloride
CID 16681964
2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24818326

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate (CID 3126862) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate is C/N=C(\Nc1cccc(Cl)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate?
The InChIKey is IZAZLLHGHRHGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-21-19(22-13-5-3-4-12(20)10-13)27-16-11-17(24)23(18(16)25)14-6-8-15(26-2)9-7-14/h3-10,16H,11H2,1-2H3,(H,21,22).
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate has a molecular weight of 403.89 g/mol, XLogP of 3.81, 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-chlorophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 3126862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).