ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

C13H11F3N2O2S — CID 168917608

IUPACethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
SMILESC=C.O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1
InChIInChI=1S/C11H7F3N2O2S.C2H4/c12-11(13,14)6-2-1-3-7(4-6)16-9(18)5-8(17)15-10(16)19;1-2/h1-4H,5H2,(H,15,17,19);1-2H2
InChIKeyPCFBTYRXRHDVPL-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.65
Rot. Bonds1

About ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (PubChem CID 168917608) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Nameethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
PubChem CID168917608
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Nameethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
SMILESC=C.O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1
InChIInChI=1S/C11H7F3N2O2S.C2H4/c12-11(13,14)6-2-1-3-7(4-6)16-9(18)5-8(17)15-10(16)19;1-2/h1-4H,5H2,(H,15,17,19);1-2H2
InChIKeyPCFBTYRXRHDVPL-UHFFFAOYSA-N
XLogP2.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,4-trimethyl-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57067232
1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione
CID 164678078
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
CID 53442419
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
2-[3-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,3-dione
CID 11673993
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 103160225
1-prop-2-enyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 79286115
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126258526
(5E)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126235726
3-methylidene-2-[3-(trifluoromethyl)phenyl]isoindol-1-one
CID 14662954

Frequently Asked Questions

What is the IUPAC name of ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The IUPAC name of ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (CID 168917608) is ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.
What is the SMILES notation for ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The canonical SMILES for ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is C=C.O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1.
What is the InChIKey of ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The InChIKey is PCFBTYRXRHDVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S.C2H4/c12-11(13,14)6-2-1-3-7(4-6)16-9(18)5-8(17)15-10(16)19;1-2/h1-4H,5H2,(H,15,17,19);1-2H2.
What are the key properties of ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione has a molecular weight of 316.30 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 168917608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).