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

C25H22FN3O3S — CID 6344112

IUPAC[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc(C/N=C(\Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H22FN3O3S/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
InChIKeyLLOZQNLJJFFGHV-QFIPXVFZSA-N
MW463.53 g/mol
LogP4.87
Rot. Bonds6

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

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (PubChem CID 6344112) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
PubChem CID6344112
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc(C/N=C(\Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H22FN3O3S/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
InChIKeyLLOZQNLJJFFGHV-QFIPXVFZSA-N
XLogP4.87
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.87
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'}

Analyze [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 2872757
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2222690
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 51446071
[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2866482
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98053184
methyl 4-[(3S)-3-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6341836
[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 98054198
[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 98054199
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 2162245
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 40557613

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (CID 6344112) is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is COc1ccc(C/N=C(\Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The InChIKey is LLOZQNLJJFFGHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22FN3O3S/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-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate has a molecular weight of 463.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is sourced from PubChem (CID 6344112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).