[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate

C18H12ClIN4O2S — CID 23102343

IUPAC[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
SMILESN#CN/C(=N/c1ccccc1Cl)SC1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C18H12ClIN4O2S/c19-13-3-1-2-4-14(13)23-18(22-10-21)27-15-9-16(25)24(17(15)26)12-7-5-11(20)6-8-12/h1-8,15H,9H2,(H,22,23)
InChIKeyAWKGRODFBPUCRJ-UHFFFAOYSA-N
MW510.74 g/mol
LogP4.07
Rot. Bonds3

About [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate

[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate (PubChem CID 23102343) has the molecular formula C18H12ClIN4O2S and a molecular weight of 510.74 g/mol. Its IUPAC name is [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Name[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
PubChem CID23102343
Molecular FormulaC18H12ClIN4O2S
Molecular Weight510.74 g/mol
Exact Mass509.94
IUPAC Name[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
SMILESN#CN/C(=N/c1ccccc1Cl)SC1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C18H12ClIN4O2S/c19-13-3-1-2-4-14(13)23-18(22-10-21)27-15-9-16(25)24(17(15)26)12-7-5-11(20)6-8-12/h1-8,15H,9H2,(H,22,23)
InChIKeyAWKGRODFBPUCRJ-UHFFFAOYSA-N
XLogP4.07
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.74
LogP ≤ 54.07
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102183
[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 19057012
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 23102127
ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129808
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate
CID 6343143
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 99129024
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129799
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2833598

Frequently Asked Questions

What is the IUPAC name of [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate (CID 23102343) is [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate is N#CN/C(=N/c1ccccc1Cl)SC1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The InChIKey is AWKGRODFBPUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClIN4O2S/c19-13-3-1-2-4-14(13)23-18(22-10-21)27-15-9-16(25)24(17(15)26)12-7-5-11(20)6-8-12/h1-8,15H,9H2,(H,22,23).
What are the key properties of [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate has a molecular weight of 510.74 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 23102343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).