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

C12H11F9N2O2S — CID 89181181

IUPAC1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione
SMILESCC(C)N1C(=O)C(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=S
InChIInChI=1S/C12H11F9N2O2S/c1-5(2)23-7(25)6(24)22(8(23)26)4-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h5H,3-4H2,1-2H3
InChIKeyMKXBWBFNKMGALR-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.21
Rot. Bonds6

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

1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione (PubChem CID 89181181) has the molecular formula C12H11F9N2O2S and a molecular weight of 418.28 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione
PubChem CID89181181
Molecular FormulaC12H11F9N2O2S
Molecular Weight418.28 g/mol
Exact Mass418.04
IUPAC Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione
SMILESCC(C)N1C(=O)C(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=S
InChIInChI=1S/C12H11F9N2O2S/c1-5(2)23-7(25)6(24)22(8(23)26)4-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h5H,3-4H2,1-2H3
InChIKeyMKXBWBFNKMGALR-UHFFFAOYSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.21
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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione (CID 89181181) is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione is CC(C)N1C(=O)C(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=S.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione?
The InChIKey is MKXBWBFNKMGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F9N2O2S/c1-5(2)23-7(25)6(24)22(8(23)26)4-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h5H,3-4H2,1-2H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione?
1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione has a molecular weight of 418.28 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-2-sulfanylideneimidazolidine-4,5-dione is sourced from PubChem (CID 89181181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).