7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione

C19H14F2N4O3S — CID 4295119

IUPAC7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(C(=O)N1)C(c1ccc(F)cc1)NC(=S)NC2c1ccc(F)cc1
InChIInChI=1S/C19H14F2N4O3S/c20-11-5-1-9(2-6-11)13-19(15(26)24-17(28)25-16(19)27)14(23-18(29)22-13)10-3-7-12(21)8-4-10/h1-8,13-14H,(H2,22,23,29)(H2,24,25,26,27,28)
InChIKeyCKNSBQHSRAPRDG-UHFFFAOYSA-N
MW416.41 g/mol
LogP1.58
Rot. Bonds2

About 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione

7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione (PubChem CID 4295119) has the molecular formula C19H14F2N4O3S and a molecular weight of 416.41 g/mol. Its IUPAC name is 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione.

Molecular Properties

Compound Name7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione
PubChem CID4295119
Molecular FormulaC19H14F2N4O3S
Molecular Weight416.41 g/mol
Exact Mass416.08
IUPAC Name7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(C(=O)N1)C(c1ccc(F)cc1)NC(=S)NC2c1ccc(F)cc1
InChIInChI=1S/C19H14F2N4O3S/c20-11-5-1-9(2-6-11)13-19(15(26)24-17(28)25-16(19)27)14(23-18(29)22-13)10-3-7-12(21)8-4-10/h1-8,13-14H,(H2,22,23,29)(H2,24,25,26,27,28)
InChIKeyCKNSBQHSRAPRDG-UHFFFAOYSA-N
XLogP1.58
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione?
The IUPAC name of 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione (CID 4295119) is 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione.
What is the SMILES notation for 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione?
The canonical SMILES for 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione is O=C1NC(=O)C2(C(=O)N1)C(c1ccc(F)cc1)NC(=S)NC2c1ccc(F)cc1.
What is the InChIKey of 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione?
The InChIKey is CKNSBQHSRAPRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3S/c20-11-5-1-9(2-6-11)13-19(15(26)24-17(28)25-16(19)27)14(23-18(29)22-13)10-3-7-12(21)8-4-10/h1-8,13-14H,(H2,22,23,29)(H2,24,25,26,27,28).
What are the key properties of 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione?
7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione has a molecular weight of 416.41 g/mol, XLogP of 1.58, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-bis(4-fluorophenyl)-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione is sourced from PubChem (CID 4295119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).