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

C18H13IN4O2S — CID 23102127

IUPAC[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
SMILESN#CN/C(=N\c1ccccc1)SC1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C18H13IN4O2S/c19-12-6-8-14(9-7-12)23-16(24)10-15(17(23)25)26-18(21-11-20)22-13-4-2-1-3-5-13/h1-9,15H,10H2,(H,21,22)
InChIKeyXTEVCSHWOKOLFC-UHFFFAOYSA-N
MW476.30 g/mol
LogP3.41
Rot. Bonds3

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

[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate (PubChem CID 23102127) has the molecular formula C18H13IN4O2S and a molecular weight of 476.30 g/mol. Its IUPAC name is [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
PubChem CID23102127
Molecular FormulaC18H13IN4O2S
Molecular Weight476.30 g/mol
Exact Mass475.98
IUPAC Name[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
SMILESN#CN/C(=N\c1ccccc1)SC1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C18H13IN4O2S/c19-12-6-8-14(9-7-12)23-16(24)10-15(17(23)25)26-18(21-11-20)22-13-4-2-1-3-5-13/h1-9,15H,10H2,(H,21,22)
InChIKeyXTEVCSHWOKOLFC-UHFFFAOYSA-N
XLogP3.41
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 53.41
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

[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102343
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102183
[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 99129024
[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 19057012
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2833598
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate
CID 6343143
ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129808
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2850684
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752

Frequently Asked Questions

What is the IUPAC name of [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate?
The IUPAC name of [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate (CID 23102127) is [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate.
What is the SMILES notation for [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate?
The canonical SMILES for [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate is N#CN/C(=N\c1ccccc1)SC1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate?
The InChIKey is XTEVCSHWOKOLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN4O2S/c19-12-6-8-14(9-7-12)23-16(24)10-15(17(23)25)26-18(21-11-20)22-13-4-2-1-3-5-13/h1-9,15H,10H2,(H,21,22).
What are the key properties of [1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate?
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate has a molecular weight of 476.30 g/mol, XLogP of 3.41, 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-cyano-N'-phenylcarbamimidothioate is sourced from PubChem (CID 23102127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).