[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate

C17H16N4O2S2 — CID 7455921

IUPAC[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate
SMILESC/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1cccs1
InChIInChI=1S/C17H16N4O2S2/c1-11(13-8-5-9-24-13)19-20-17(18)25-14-10-15(22)21(16(14)23)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H2,18,20)/b19-11-/t14-/m0/s1
InChIKeyPQOSJXZNDUUZQP-KVMVOAJRSA-N
MW372.48 g/mol
LogP2.85
Rot. Bonds4

About [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate

[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate (PubChem CID 7455921) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate
PubChem CID7455921
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate
SMILESC/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1cccs1
InChIInChI=1S/C17H16N4O2S2/c1-11(13-8-5-9-24-13)19-20-17(18)25-14-10-15(22)21(16(14)23)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H2,18,20)/b19-11-/t14-/m0/s1
InChIKeyPQOSJXZNDUUZQP-KVMVOAJRSA-N
XLogP2.85
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 52.85
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-thiophen-2-ylethylideneamino]carbamimidothioate
CID 172915254
[(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
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77059887
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273198
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)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate (CID 7455921) is [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate is C/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1cccs1.
What is the InChIKey of [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate?
The InChIKey is PQOSJXZNDUUZQP-KVMVOAJRSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-11(13-8-5-9-24-13)19-20-17(18)25-14-10-15(22)21(16(14)23)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H2,18,20)/b19-11-/t14-/m0/s1.
What are the key properties of [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate?
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate has a molecular weight of 372.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate is sourced from PubChem (CID 7455921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).