[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate

C16H21N3O3S — CID 2857989

IUPAC[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C16H21N3O3S/c1-4-17-16(18-5-2)23-13-10-14(20)19(15(13)21)11-7-6-8-12(9-11)22-3/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyCDECIFSKOZYFFG-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.05
Rot. Bonds5

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

[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (PubChem CID 2857989) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
PubChem CID2857989
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C16H21N3O3S/c1-4-17-16(18-5-2)23-13-10-14(20)19(15(13)21)11-7-6-8-12(9-11)22-3/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyCDECIFSKOZYFFG-UHFFFAOYSA-N
XLogP2.05
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.05
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-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)acetamide hydrochloride
CID 16194805
(2Z)-N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3240095
N-(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-N-(3-methoxy-phenyl)-acetamide
CID 1431142
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-oxo-1-(4-propoxyphenyl)-3-pyrrolidinecarboxamide
CID 3154428
N-(3-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 3228495
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
2,5-dioxo-1-phenylpyrrolidin-3-yl N'-1,3-benzodioxol-5-yl-N-methylcarbamimidothioate
CID 652180
2-[2-(4-methoxyphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 2999941
5-(3-Methoxyanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3097584
[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

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The IUPAC name of [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (CID 2857989) is [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.
What is the SMILES notation for [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The canonical SMILES for [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SC1CC(=O)N(c2cccc(OC)c2)C1=O.
What is the InChIKey of [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The InChIKey is CDECIFSKOZYFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-4-17-16(18-5-2)23-13-10-14(20)19(15(13)21)11-7-6-8-12(9-11)22-3/h6-9,13H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate has a molecular weight of 335.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 2857989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).