(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate

C18H13ClN4O2S — CID 23102183

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
SMILESN#CN/C(=N\c1ccccc1Cl)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H13ClN4O2S/c19-13-8-4-5-9-14(13)22-18(21-11-20)26-15-10-16(24)23(17(15)25)12-6-2-1-3-7-12/h1-9,15H,10H2,(H,21,22)
InChIKeyXATYPCHNKATCBW-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.46
Rot. Bonds3

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate (PubChem CID 23102183) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
PubChem CID23102183
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
SMILESN#CN/C(=N\c1ccccc1Cl)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H13ClN4O2S/c19-13-8-4-5-9-14(13)22-18(21-11-20)26-15-10-16(24)23(17(15)25)12-6-2-1-3-7-12/h1-9,15H,10H2,(H,21,22)
InChIKeyXATYPCHNKATCBW-UHFFFAOYSA-N
XLogP3.46
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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

[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 19057012
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102343
ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129808
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 23102127
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 99129024
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77059887
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N,N-diethylcarbamodithioate
CID 695301
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 23102145
N-(2-chlorophenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 7393004
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
CID 2833591

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate (CID 23102183) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate is N#CN/C(=N\c1ccccc1Cl)SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The InChIKey is XATYPCHNKATCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c19-13-8-4-5-9-14(13)22-18(21-11-20)26-15-10-16(24)23(17(15)25)12-6-2-1-3-7-12/h1-9,15H,10H2,(H,21,22).
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate has a molecular weight of 384.85 g/mol, XLogP of 3.46, 3 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'-(2-chlorophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 23102183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).