(5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C12H11FN2OS — CID 2166229

IUPAC(5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(F)cc2)NC1=S
InChIInChI=1S/C12H11FN2OS/c1-2-15-11(16)10(14-12(15)17)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,17)/b10-7-
InChIKeyQRLDHPUBWUOBFJ-YFHOEESVSA-N
MW250.30 g/mol
LogP1.90
Rot. Bonds2

About (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2166229) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2166229
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name(5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(F)cc2)NC1=S
InChIInChI=1S/C12H11FN2OS/c1-2-15-11(16)10(14-12(15)17)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,17)/b10-7-
InChIKeyQRLDHPUBWUOBFJ-YFHOEESVSA-N
XLogP1.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2166229) is (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(F)cc2)NC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QRLDHPUBWUOBFJ-YFHOEESVSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-2-15-11(16)10(14-12(15)17)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,17)/b10-7-.
What are the key properties of (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 250.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2166229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).