1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione

C21H38N2O2S — CID 86042551

IUPAC1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
SMILESCCCCCCCCCN1C(=O)C(=O)N(CCCCCCCCC)C1=S
InChIInChI=1S/C21H38N2O2S/c1-3-5-7-9-11-13-15-17-22-19(24)20(25)23(21(22)26)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyWSHBTWZQWPMNOI-UHFFFAOYSA-N
MW382.61 g/mol
LogP5.44
Rot. Bonds16

About 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione

1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione (PubChem CID 86042551) has the molecular formula C21H38N2O2S and a molecular weight of 382.61 g/mol. Its IUPAC name is 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione.

Molecular Properties

Compound Name1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
PubChem CID86042551
Molecular FormulaC21H38N2O2S
Molecular Weight382.61 g/mol
Exact Mass382.27
IUPAC Name1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
SMILESCCCCCCCCCN1C(=O)C(=O)N(CCCCCCCCC)C1=S
InChIInChI=1S/C21H38N2O2S/c1-3-5-7-9-11-13-15-17-22-19(24)20(25)23(21(22)26)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyWSHBTWZQWPMNOI-UHFFFAOYSA-N
XLogP5.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
1-dodecyl-5-sulfanylidenepyrrolidin-2-one
CID 86249937
1-hexadecylpyrrole-2,5-dione
CID 4526314
3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 13321106
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
1-pentylazetidine-2,4-dione
CID 69124184
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
1-undecylpiperidine-2,6-dione
CID 91705281
1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione
CID 21163967
(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 46201750
5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 75146607

Frequently Asked Questions

What is the IUPAC name of 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione?
The IUPAC name of 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione (CID 86042551) is 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione.
What is the SMILES notation for 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione?
The canonical SMILES for 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione is CCCCCCCCCN1C(=O)C(=O)N(CCCCCCCCC)C1=S.
What is the InChIKey of 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione?
The InChIKey is WSHBTWZQWPMNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2S/c1-3-5-7-9-11-13-15-17-22-19(24)20(25)23(21(22)26)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione?
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione has a molecular weight of 382.61 g/mol, XLogP of 5.44, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione is sourced from PubChem (CID 86042551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).