5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H10ClF3N2O2S — CID 91318273

IUPAC5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(C(F)(F)F)c(Cl)c2)C(=O)NC1=S
InChIInChI=1S/C15H10ClF3N2O2S/c1-2-5-21-13(23)9(12(22)20-14(21)24)6-8-3-4-10(11(16)7-8)15(17,18)19/h2-4,6-7H,1,5H2,(H,20,22,24)
InChIKeyCYCPTKUPFBCJED-UHFFFAOYSA-N
MW374.77 g/mol
LogP3.17
Rot. Bonds3

About 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91318273) has the molecular formula C15H10ClF3N2O2S and a molecular weight of 374.77 g/mol. Its IUPAC name is 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91318273
Molecular FormulaC15H10ClF3N2O2S
Molecular Weight374.77 g/mol
Exact Mass374.01
IUPAC Name5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(C(F)(F)F)c(Cl)c2)C(=O)NC1=S
InChIInChI=1S/C15H10ClF3N2O2S/c1-2-5-21-13(23)9(12(22)20-14(21)24)6-8-3-4-10(11(16)7-8)15(17,18)19/h2-4,6-7H,1,5H2,(H,20,22,24)
InChIKeyCYCPTKUPFBCJED-UHFFFAOYSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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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Related Compounds

5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91462149
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90983302
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7179323
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124674625
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241
5-[[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91368016
(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2292797

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91318273) is 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2ccc(C(F)(F)F)c(Cl)c2)C(=O)NC1=S.
What is the InChIKey of 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CYCPTKUPFBCJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O2S/c1-2-5-21-13(23)9(12(22)20-14(21)24)6-8-3-4-10(11(16)7-8)15(17,18)19/h2-4,6-7H,1,5H2,(H,20,22,24).
What are the key properties of 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 374.77 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91318273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).