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

C10H7F9N2O2S — CID 123865679

IUPAC1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione
SMILESCN1C(=O)C(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=S
InChIInChI=1S/C10H7F9N2O2S/c1-20-4(22)5(23)21(6(20)24)3-2-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-3H2,1H3
InChIKeyFEFGGBLEVUVTTO-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.43
Rot. Bonds5

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

1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione (PubChem CID 123865679) has the molecular formula C10H7F9N2O2S and a molecular weight of 390.23 g/mol. Its IUPAC name is 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione.

Molecular Properties

Compound Name1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione
PubChem CID123865679
Molecular FormulaC10H7F9N2O2S
Molecular Weight390.23 g/mol
Exact Mass390.01
IUPAC Name1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione
SMILESCN1C(=O)C(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=S
InChIInChI=1S/C10H7F9N2O2S/c1-20-4(22)5(23)21(6(20)24)3-2-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-3H2,1H3
InChIKeyFEFGGBLEVUVTTO-UHFFFAOYSA-N
XLogP2.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.43
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'}

Analyze 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione?
The IUPAC name of 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione (CID 123865679) is 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione.
What is the SMILES notation for 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione?
The canonical SMILES for 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione is CN1C(=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-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione?
The InChIKey is FEFGGBLEVUVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F9N2O2S/c1-20-4(22)5(23)21(6(20)24)3-2-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-3H2,1H3.
What are the key properties of 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione?
1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione has a molecular weight of 390.23 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazolidine-4,5-dione is sourced from PubChem (CID 123865679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).