2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one

C11H7F3N2OS — CID 3001896

IUPAC2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(17)16-10(18)15-8/h1-5H,(H2,15,16,17,18)
InChIKeyDJGCCCQCAGKOLL-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.05
Rot. Bonds1

About 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one

2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 3001896) has the molecular formula C11H7F3N2OS and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
PubChem CID3001896
Molecular FormulaC11H7F3N2OS
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC Name2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(17)16-10(18)15-8/h1-5H,(H2,15,16,17,18)
InChIKeyDJGCCCQCAGKOLL-UHFFFAOYSA-N
XLogP2.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one?
The IUPAC name of 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one (CID 3001896) is 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one.
What is the SMILES notation for 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one?
The canonical SMILES for 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one is O=C1NC(=S)NC1=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one?
The InChIKey is DJGCCCQCAGKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2OS/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(17)16-10(18)15-8/h1-5H,(H2,15,16,17,18).
What are the key properties of 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one?
2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 272.25 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 3001896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).