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

C20H20ClN3O3S — CID 40557613

IUPAC[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
SMILESCC/N=C(\Nc1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H20ClN3O3S/c1-3-22-20(23-14-6-4-5-13(21)11-14)28-17-12-18(25)24(19(17)26)15-7-9-16(27-2)10-8-15/h4-11,17H,3,12H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyGRQLQCMTHXYJIV-KRWDZBQOSA-N
MW417.92 g/mol
LogP4.20
Rot. Bonds5

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

[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate (PubChem CID 40557613) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
PubChem CID40557613
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
SMILESCC/N=C(\Nc1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H20ClN3O3S/c1-3-22-20(23-14-6-4-5-13(21)11-14)28-17-12-18(25)24(19(17)26)15-7-9-16(27-2)10-8-15/h4-11,17H,3,12H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyGRQLQCMTHXYJIV-KRWDZBQOSA-N
XLogP4.20
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.20
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

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 19577622
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
CID 4059183
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2222690
[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6552687
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
CID 19617307
4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6552659
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7783107

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate?
The IUPAC name of [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate (CID 40557613) is [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate is CC/N=C(\Nc1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate?
The InChIKey is GRQLQCMTHXYJIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-3-22-20(23-14-6-4-5-13(21)11-14)28-17-12-18(25)24(19(17)26)15-7-9-16(27-2)10-8-15/h4-11,17H,3,12H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate?
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate has a molecular weight of 417.92 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate is sourced from PubChem (CID 40557613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).