5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H14F3N3O2S — CID 886370

IUPAC5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1C(C)C
InChIInChI=1S/C14H14F3N3O2S/c1-6(2)20-7(3)4-8(5-9(20)14(15,16)17)10-11(21)18-13(23)19-12(10)22/h4-6H,1-3H3,(H2,18,19,21,22,23)
InChIKeyIETOQFSSHYUNJS-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.89
Rot. Bonds1

About 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 886370) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID886370
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1C(C)C
InChIInChI=1S/C14H14F3N3O2S/c1-6(2)20-7(3)4-8(5-9(20)14(15,16)17)10-11(21)18-13(23)19-12(10)22/h4-6H,1-3H3,(H2,18,19,21,22,23)
InChIKeyIETOQFSSHYUNJS-UHFFFAOYSA-N
XLogP1.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 886370) is 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1C(C)C.
What is the InChIKey of 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IETOQFSSHYUNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-6(2)20-7(3)4-8(5-9(20)14(15,16)17)10-11(21)18-13(23)19-12(10)22/h4-6H,1-3H3,(H2,18,19,21,22,23).
What are the key properties of 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 345.35 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 886370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).