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

C19H16N4O3S — CID 9003883

IUPAC(7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccccc1)NC(=S)N[C@@H]2c1ccccc1
InChIInChI=1S/C19H16N4O3S/c24-15-19(16(25)23-17(26)22-15)13(11-7-3-1-4-8-11)20-18(27)21-14(19)12-9-5-2-6-10-12/h1-10,13-14H,(H2,20,21,27)(H2,22,23,24,25,26)/t13-,14-/m1/s1
InChIKeyYRDGKMJXISQEIA-ZIAGYGMSSA-N
MW380.43 g/mol
LogP1.30
Rot. Bonds2

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

(7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione (PubChem CID 9003883) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione.

Molecular Properties

Compound Name(7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione
PubChem CID9003883
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name(7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccccc1)NC(=S)N[C@@H]2c1ccccc1
InChIInChI=1S/C19H16N4O3S/c24-15-19(16(25)23-17(26)22-15)13(11-7-3-1-4-8-11)20-18(27)21-14(19)12-9-5-2-6-10-12/h1-10,13-14H,(H2,20,21,27)(H2,22,23,24,25,26)/t13-,14-/m1/s1
InChIKeyYRDGKMJXISQEIA-ZIAGYGMSSA-N
XLogP1.30
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.30
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 (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione?
The IUPAC name of (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione (CID 9003883) is (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione.
What is the SMILES notation for (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione?
The canonical SMILES for (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione is O=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccccc1)NC(=S)N[C@@H]2c1ccccc1.
What is the InChIKey of (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione?
The InChIKey is YRDGKMJXISQEIA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-15-19(16(25)23-17(26)22-15)13(11-7-3-1-4-8-11)20-18(27)21-14(19)12-9-5-2-6-10-12/h1-10,13-14H,(H2,20,21,27)(H2,22,23,24,25,26)/t13-,14-/m1/s1.
What are the key properties of (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione?
(7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione has a molecular weight of 380.43 g/mol, XLogP of 1.30, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-7,11-diphenyl-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5-trione is sourced from PubChem (CID 9003883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).