[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate

C23H26N4O3S — CID 7098904

IUPAC[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate
SMILESCCCC/C(=N/N=C(N)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-3-4-10-19(16-8-6-5-7-9-16)25-26-23(24)31-20-15-21(28)27(22(20)29)17-11-13-18(30-2)14-12-17/h5-9,11-14,20H,3-4,10,15H2,1-2H3,(H2,24,26)/b25-19-/t20-/m1/s1
InChIKeyADSLEKXDYZQLKR-TTWQBBKJSA-N
MW438.55 g/mol
LogP3.97
Rot. Bonds8

About [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate

[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate (PubChem CID 7098904) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate
PubChem CID7098904
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate
SMILESCCCC/C(=N/N=C(N)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-3-4-10-19(16-8-6-5-7-9-16)25-26-23(24)31-20-15-21(28)27(22(20)29)17-11-13-18(30-2)14-12-17/h5-9,11-14,20H,3-4,10,15H2,1-2H3,(H2,24,26)/b25-19-/t20-/m1/s1
InChIKeyADSLEKXDYZQLKR-TTWQBBKJSA-N
XLogP3.97
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 136863553
4-[(3R)-3-[N'-[1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 129441338
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 136732715
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135613344
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 51578176
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate
CID 172915254
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 12004571
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
CID 22304561
[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 27273132

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate?
The IUPAC name of [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate (CID 7098904) is [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate.
What is the SMILES notation for [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate?
The canonical SMILES for [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate is CCCC/C(=N/N=C(N)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1.
What is the InChIKey of [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate?
The InChIKey is ADSLEKXDYZQLKR-TTWQBBKJSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-4-10-19(16-8-6-5-7-9-16)25-26-23(24)31-20-15-21(28)27(22(20)29)17-11-13-18(30-2)14-12-17/h5-9,11-14,20H,3-4,10,15H2,1-2H3,(H2,24,26)/b25-19-/t20-/m1/s1.
What are the key properties of [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate?
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate has a molecular weight of 438.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate is sourced from PubChem (CID 7098904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).