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

C19H12ClN5O2S — CID 19057012

IUPAC[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
SMILESN#CN/C(=N/c1ccccc1Cl)SC1CC(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C19H12ClN5O2S/c20-14-3-1-2-4-15(14)24-19(23-11-22)28-16-9-17(26)25(18(16)27)13-7-5-12(10-21)6-8-13/h1-8,16H,9H2,(H,23,24)
InChIKeyQBGHJDWMYRZFHL-UHFFFAOYSA-N
MW409.86 g/mol
LogP3.34
Rot. Bonds3

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

[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate (PubChem CID 19057012) has the molecular formula C19H12ClN5O2S and a molecular weight of 409.86 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
PubChem CID19057012
Molecular FormulaC19H12ClN5O2S
Molecular Weight409.86 g/mol
Exact Mass409.04
IUPAC Name[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
SMILESN#CN/C(=N/c1ccccc1Cl)SC1CC(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C19H12ClN5O2S/c20-14-3-1-2-4-15(14)24-19(23-11-22)28-16-9-17(26)25(18(16)27)13-7-5-12(10-21)6-8-13/h1-8,16H,9H2,(H,23,24)
InChIKeyQBGHJDWMYRZFHL-UHFFFAOYSA-N
XLogP3.34
TPSA109.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate (CID 19057012) is [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate is N#CN/C(=N/c1ccccc1Cl)SC1CC(=O)N(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
The InChIKey is QBGHJDWMYRZFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O2S/c20-14-3-1-2-4-15(14)24-19(23-11-22)28-16-9-17(26)25(18(16)27)13-7-5-12(10-21)6-8-13/h1-8,16H,9H2,(H,23,24).
What are the key properties of [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate?
[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate has a molecular weight of 409.86 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 19057012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).