[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate

C25H29FN4O3S — CID 27273132

IUPAC[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H29FN4O3S/c1-3-4-5-6-15-33-21-13-11-20(12-14-21)30-23(31)16-22(24(30)32)34-25(27)29-28-17(2)18-7-9-19(26)10-8-18/h7-14,22H,3-6,15-16H2,1-2H3,(H2,27,29)/b28-17-/t22-/m0/s1
InChIKeyRDAAYEZAXNKUTP-NMRQPTJQSA-N
MW484.60 g/mol
LogP4.89
Rot. Bonds10

About [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate

[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate (PubChem CID 27273132) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
PubChem CID27273132
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H29FN4O3S/c1-3-4-5-6-15-33-21-13-11-20(12-14-21)30-23(31)16-22(24(30)32)34-25(27)29-28-17(2)18-7-9-19(26)10-8-18/h7-14,22H,3-6,15-16H2,1-2H3,(H2,27,29)/b28-17-/t22-/m0/s1
InChIKeyRDAAYEZAXNKUTP-NMRQPTJQSA-N
XLogP4.89
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[(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-(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-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 7124784
[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 132772870
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 51578176
4-[(3R)-3-[N'-[1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 129441338
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273198
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544
4-[(3R)-3-[N'-[(Z)-1-(4-methylphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 27819609
4-[3-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 135411640

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate (CID 27273132) is [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate is CCCCCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The InChIKey is RDAAYEZAXNKUTP-NMRQPTJQSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-3-4-5-6-15-33-21-13-11-20(12-14-21)30-23(31)16-22(24(30)32)34-25(27)29-28-17(2)18-7-9-19(26)10-8-18/h7-14,22H,3-6,15-16H2,1-2H3,(H2,27,29)/b28-17-/t22-/m0/s1.
What are the key properties of [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate has a molecular weight of 484.60 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate is sourced from PubChem (CID 27273132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).