5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C16H12F2N2OS2 — CID 58107863

IUPAC5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(F)(F)c1ccc(-c2ccc(C=C3NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C16H12F2N2OS2/c1-16(17,18)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-14(21)20-15(22)19-12/h2-8H,1H3,(H2,19,20,21,22)
InChIKeyZAMXRUZXQHIRST-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds3

About 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 58107863) has the molecular formula C16H12F2N2OS2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID58107863
Molecular FormulaC16H12F2N2OS2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(F)(F)c1ccc(-c2ccc(C=C3NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C16H12F2N2OS2/c1-16(17,18)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-14(21)20-15(22)19-12/h2-8H,1H3,(H2,19,20,21,22)
InChIKeyZAMXRUZXQHIRST-UHFFFAOYSA-N
XLogP3.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 58107863) is 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CC(F)(F)c1ccc(-c2ccc(C=C3NC(=S)NC3=O)s2)cc1.
What is the InChIKey of 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZAMXRUZXQHIRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2OS2/c1-16(17,18)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-14(21)20-15(22)19-12/h2-8H,1H3,(H2,19,20,21,22).
What are the key properties of 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 350.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 58107863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).