[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate

C21H31N3O3S — CID 3593971

IUPAC[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCCCCCCOc1ccc(N2C(=O)CC(S/C(=N/CC)NCC)C2=O)cc1
InChIInChI=1S/C21H31N3O3S/c1-4-7-8-9-14-27-17-12-10-16(11-13-17)24-19(25)15-18(20(24)26)28-21(22-5-2)23-6-3/h10-13,18H,4-9,14-15H2,1-3H3,(H,22,23)
InChIKeySINCGSIIDIPGQV-UHFFFAOYSA-N
MW405.56 g/mol
LogP4.00
Rot. Bonds10

About [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate

[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (PubChem CID 3593971) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
PubChem CID3593971
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCCCCCCOc1ccc(N2C(=O)CC(S/C(=N/CC)NCC)C2=O)cc1
InChIInChI=1S/C21H31N3O3S/c1-4-7-8-9-14-27-17-12-10-16(11-13-17)24-19(25)15-18(20(24)26)28-21(22-5-2)23-6-3/h10-13,18H,4-9,14-15H2,1-3H3,(H,22,23)
InChIKeySINCGSIIDIPGQV-UHFFFAOYSA-N
XLogP4.00
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The IUPAC name of [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (CID 3593971) is [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.
What is the SMILES notation for [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The canonical SMILES for [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is CCCCCCOc1ccc(N2C(=O)CC(S/C(=N/CC)NCC)C2=O)cc1.
What is the InChIKey of [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The InChIKey is SINCGSIIDIPGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-4-7-8-9-14-27-17-12-10-16(11-13-17)24-19(25)15-18(20(24)26)28-21(22-5-2)23-6-3/h10-13,18H,4-9,14-15H2,1-3H3,(H,22,23).
What are the key properties of [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate has a molecular weight of 405.56 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 3593971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).