(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate

C19H17ClN4O2S — CID 132771693

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
SMILESC/C(=N\N=C(N)SC1CC(=O)N(c2ccccc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-12(13-7-9-14(20)10-8-13)22-23-19(21)27-16-11-17(25)24(18(16)26)15-5-3-2-4-6-15/h2-10,16H,11H2,1H3,(H2,21,23)/b22-12+
InChIKeyMYAMLTOVVWQUSL-WSDLNYQXSA-N
MW400.89 g/mol
LogP3.44
Rot. Bonds4

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate (PubChem CID 132771693) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
PubChem CID132771693
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
SMILESC/C(=N\N=C(N)SC1CC(=O)N(c2ccccc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-12(13-7-9-14(20)10-8-13)22-23-19(21)27-16-11-17(25)24(18(16)26)15-5-3-2-4-6-15/h2-10,16H,11H2,1H3,(H2,21,23)/b22-12+
InChIKeyMYAMLTOVVWQUSL-WSDLNYQXSA-N
XLogP3.44
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.44
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273198
4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51577726
[(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
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273154
(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
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
4-[3-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 135411640
4-[(3R)-3-[N'-[(Z)-1-(4-methylphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 27819609
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate
CID 7455921

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate (CID 132771693) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate is C/C(=N\N=C(N)SC1CC(=O)N(c2ccccc2)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate?
The InChIKey is MYAMLTOVVWQUSL-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12(13-7-9-14(20)10-8-13)22-23-19(21)27-16-11-17(25)24(18(16)26)15-5-3-2-4-6-15/h2-10,16H,11H2,1H3,(H2,21,23)/b22-12+.
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate has a molecular weight of 400.89 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate is sourced from PubChem (CID 132771693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).