2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C22H16F3N3OS — CID 3093509

IUPAC2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)F)S/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H16F3N3OS/c23-22(24,25)21(16-10-4-1-5-11-16)27-19(29)28(18-14-8-3-9-15-18)20(30-21)26-17-12-6-2-7-13-17/h1-15H,(H,27,29)/b26-20-
InChIKeyBKVSGKFSOGKEMG-QOMWVZHYSA-N
MW427.45 g/mol
LogP6.05
Rot. Bonds3

About 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 3093509) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID3093509
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)F)S/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H16F3N3OS/c23-22(24,25)21(16-10-4-1-5-11-16)27-19(29)28(18-14-8-3-9-15-18)20(30-21)26-17-12-6-2-7-13-17/h1-15H,(H,27,29)/b26-20-
InChIKeyBKVSGKFSOGKEMG-QOMWVZHYSA-N
XLogP6.05
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 3093509) is 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is O=C1NC(c2ccccc2)(C(F)(F)F)S/C(=N\c2ccccc2)N1c1ccccc1.
What is the InChIKey of 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is BKVSGKFSOGKEMG-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c23-22(24,25)21(16-10-4-1-5-11-16)27-19(29)28(18-14-8-3-9-15-18)20(30-21)26-17-12-6-2-7-13-17/h1-15H,(H,27,29)/b26-20-.
What are the key properties of 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 427.45 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-6-phenylimino-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 3093509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).