(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one

C15H9F3N2OS2 — CID 72793028

IUPAC(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H9F3N2OS2/c16-15(17,18)9-3-1-2-8(6-9)12-5-4-10(23-12)7-11-13(21)20-14(22)19-11/h1-7H,(H2,19,20,21,22)/b11-7+
InChIKeySPELMFVAZTUIRN-YRNVUSSQSA-N
MW354.38 g/mol
LogP3.78
Rot. Bonds2

About (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one

(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one (PubChem CID 72793028) has the molecular formula C15H9F3N2OS2 and a molecular weight of 354.38 g/mol. Its IUPAC name is (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
PubChem CID72793028
Molecular FormulaC15H9F3N2OS2
Molecular Weight354.38 g/mol
Exact Mass354.01
IUPAC Name(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H9F3N2OS2/c16-15(17,18)9-3-1-2-8(6-9)12-5-4-10(23-12)7-11-13(21)20-14(22)19-11/h1-7H,(H2,19,20,21,22)/b11-7+
InChIKeySPELMFVAZTUIRN-YRNVUSSQSA-N
XLogP3.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259669
(5E)-5-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261658
(5E)-5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261659
(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261709
(5E)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261711
(5E)-5-[[5-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261712
(5E)-5-[[5-(4-bromophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261714
3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile
CID 53261716
(5E)-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 72793029
(Z)-5-(4-(thiophen-3-yl)benzylidene)imidazolidine-2,4-dione
CID 45271869
(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72793030
(Z)-5-(4-(Thiophen-2-yl)benzylidene)imidazolidine-2,4-dione
CID 44590760

Frequently Asked Questions

What is the IUPAC name of (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one (CID 72793028) is (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one is O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one?
The InChIKey is SPELMFVAZTUIRN-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H9F3N2OS2/c16-15(17,18)9-3-1-2-8(6-9)12-5-4-10(23-12)7-11-13(21)20-14(22)19-11/h1-7H,(H2,19,20,21,22)/b11-7+.
What are the key properties of (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one?
(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one has a molecular weight of 354.38 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 72793028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).