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

C20H19FN4O3S — CID 7124784

IUPAC[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
SMILESCOc1cccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C20H19FN4O3S/c1-12(13-6-8-14(21)9-7-13)23-24-20(22)29-17-11-18(26)25(19(17)27)15-4-3-5-16(10-15)28-2/h3-10,17H,11H2,1-2H3,(H2,22,24)/b23-12-/t17-/m0/s1
InChIKeyTWQPWGMFSGJHGA-QWUOEIFBSA-N
MW414.46 g/mol
LogP2.94
Rot. Bonds5

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

[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate (PubChem CID 7124784) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
PubChem CID7124784
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
SMILESCOc1cccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C20H19FN4O3S/c1-12(13-6-8-14(21)9-7-13)23-24-20(22)29-17-11-18(26)25(19(17)27)15-4-3-5-16(10-15)28-2/h3-10,17H,11H2,1-2H3,(H2,22,24)/b23-12-/t17-/m0/s1
InChIKeyTWQPWGMFSGJHGA-QWUOEIFBSA-N
XLogP2.94
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.94
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

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 132772870
[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 7482099
[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 7482098
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544
[(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
4-[(3R)-3-[N'-[1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 129441338
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135677781
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135852788

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate (CID 7124784) is [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate is COc1cccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The InChIKey is TWQPWGMFSGJHGA-QWUOEIFBSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-12(13-6-8-14(21)9-7-13)23-24-20(22)29-17-11-18(26)25(19(17)27)15-4-3-5-16(10-15)28-2/h3-10,17H,11H2,1-2H3,(H2,22,24)/b23-12-/t17-/m0/s1.
What are the key properties of [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate has a molecular weight of 414.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate is sourced from PubChem (CID 7124784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).