[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate

C17H14ClN3O2S — CID 2833591

IUPAC[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SC1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H14ClN3O2S/c18-11-5-4-8-13(9-11)21-15(22)10-14(16(21)23)24-17(19)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,19,20)
InChIKeyQQLWEXUHMQAQAR-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.35
Rot. Bonds3

About [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate

[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate (PubChem CID 2833591) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
PubChem CID2833591
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SC1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H14ClN3O2S/c18-11-5-4-8-13(9-11)21-15(22)10-14(16(21)23)24-17(19)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,19,20)
InChIKeyQQLWEXUHMQAQAR-UHFFFAOYSA-N
XLogP3.35
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate
CID 6553341
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3971422
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77059887
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidothioate
CID 26451407
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 23102145
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
[(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 [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate?
The IUPAC name of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate (CID 2833591) is [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate.
What is the SMILES notation for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate?
The canonical SMILES for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate is N/C(=N\c1ccccc1)SC1CC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate?
The InChIKey is QQLWEXUHMQAQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c18-11-5-4-8-13(9-11)21-15(22)10-14(16(21)23)24-17(19)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,19,20).
What are the key properties of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate?
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate has a molecular weight of 359.84 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate is sourced from PubChem (CID 2833591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).