1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione

C15H8F18N2O2S — CID 89181107

IUPAC1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione
SMILESO=C1C(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)N1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H8F18N2O2S/c16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33/h1-4H2
InChIKeyIFMQHNCGWWFHFA-UHFFFAOYSA-N
MW622.27 g/mol
LogP5.66
Rot. Bonds10

About 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione

1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione (PubChem CID 89181107) has the molecular formula C15H8F18N2O2S and a molecular weight of 622.27 g/mol. Its IUPAC name is 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione.

Molecular Properties

Compound Name1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione
PubChem CID89181107
Molecular FormulaC15H8F18N2O2S
Molecular Weight622.27 g/mol
Exact Mass622.00
IUPAC Name1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione
SMILESO=C1C(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)N1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H8F18N2O2S/c16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33/h1-4H2
InChIKeyIFMQHNCGWWFHFA-UHFFFAOYSA-N
XLogP5.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.27
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione?
The IUPAC name of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione (CID 89181107) is 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione.
What is the SMILES notation for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione?
The canonical SMILES for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione is O=C1C(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)N1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione?
The InChIKey is IFMQHNCGWWFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F18N2O2S/c16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33/h1-4H2.
What are the key properties of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione?
1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione has a molecular weight of 622.27 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione is sourced from PubChem (CID 89181107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).