[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate

C19H19N3O3S — CID 6991828

IUPAC[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccccc1OC)S[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C19H19N3O3S/c1-20-19(21-14-10-6-7-11-15(14)25-2)26-16-12-17(23)22(18(16)24)13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyFLXOJJANZMPTCI-MRXNPFEDSA-N
MW369.45 g/mol
LogP3.16
Rot. Bonds4

About [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate

[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate (PubChem CID 6991828) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate
PubChem CID6991828
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccccc1OC)S[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C19H19N3O3S/c1-20-19(21-14-10-6-7-11-15(14)25-2)26-16-12-17(23)22(18(16)24)13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyFLXOJJANZMPTCI-MRXNPFEDSA-N
XLogP3.16
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.16
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

4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6342181
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 66489073
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6342195
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate
CID 6343143
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 2872757
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
CID 6342213
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate (CID 6991828) is [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate is C/N=C(/Nc1ccccc1OC)S[C@@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate?
The InChIKey is FLXOJJANZMPTCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-20-19(21-14-10-6-7-11-15(14)25-2)26-16-12-17(23)22(18(16)24)13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate?
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate has a molecular weight of 369.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 6991828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).