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

C25H22ClN3O3S — CID 2222690

IUPAC[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc(C/N=C(\Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H22ClN3O3S/c1-32-21-13-7-17(8-14-21)16-27-25(28-19-5-3-2-4-6-19)33-22-15-23(30)29(24(22)31)20-11-9-18(26)10-12-20/h2-14,22H,15-16H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyLLGDKUIHNBVTMB-QFIPXVFZSA-N
MW479.99 g/mol
LogP5.38
Rot. Bonds6

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

[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (PubChem CID 2222690) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
PubChem CID2222690
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc(C/N=C(\Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H22ClN3O3S/c1-32-21-13-7-17(8-14-21)16-27-25(28-19-5-3-2-4-6-19)33-22-15-23(30)29(24(22)31)20-11-9-18(26)10-12-20/h2-14,22H,15-16H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyLLGDKUIHNBVTMB-QFIPXVFZSA-N
XLogP5.38
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.38
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

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98053184
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 2872757
methyl 4-[(3S)-3-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6341836
[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2866482
[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
CID 3516238
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 19577622
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 40557613
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 51446071
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
CID 4059183
methyl 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3880582

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The IUPAC name of [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (CID 2222690) is [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is COc1ccc(C/N=C(\Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The InChIKey is LLGDKUIHNBVTMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-32-21-13-7-17(8-14-21)16-27-25(28-19-5-3-2-4-6-19)33-22-15-23(30)29(24(22)31)20-11-9-18(26)10-12-20/h2-14,22H,15-16H2,1H3,(H,27,28)/t22-/m0/s1.
What are the key properties of [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate has a molecular weight of 479.99 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is sourced from PubChem (CID 2222690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).