(5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one

C12H9F3N2OS — CID 19546027

IUPAC(5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one
SMILESO=C1/C(=C\CC(F)(F)F)NC(=S)N1c1ccccc1
InChIInChI=1S/C12H9F3N2OS/c13-12(14,15)7-6-9-10(18)17(11(19)16-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)/b9-6+
InChIKeyQAOCTDXKUBHCNK-RMKNXTFCSA-N
MW286.28 g/mol
LogP2.74
Rot. Bonds2

About (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one

(5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one (PubChem CID 19546027) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one
PubChem CID19546027
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name(5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one
SMILESO=C1/C(=C\CC(F)(F)F)NC(=S)N1c1ccccc1
InChIInChI=1S/C12H9F3N2OS/c13-12(14,15)7-6-9-10(18)17(11(19)16-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)/b9-6+
InChIKeyQAOCTDXKUBHCNK-RMKNXTFCSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one
CID 19549164
5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2836335
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
(5E)-5-benzylidene-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one
CID 37467136
(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6209258
(5Z)-3-(4-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 102366539
5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 4766570
(5Z)-3-(4-methylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 6434616
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545967
(5E)-5-[[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545992

Frequently Asked Questions

What is the IUPAC name of (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one?
The IUPAC name of (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one (CID 19546027) is (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one.
What is the SMILES notation for (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one?
The canonical SMILES for (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one is O=C1/C(=C\CC(F)(F)F)NC(=S)N1c1ccccc1.
What is the InChIKey of (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one?
The InChIKey is QAOCTDXKUBHCNK-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c13-12(14,15)7-6-9-10(18)17(11(19)16-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)/b9-6+.
What are the key properties of (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one?
(5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one has a molecular weight of 286.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one is sourced from PubChem (CID 19546027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).