(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C17H14N2OS2 — CID 8003044

IUPAC(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCSc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C17H14N2OS2/c1-22-14-9-7-12(8-10-14)11-15-16(20)19(17(21)18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,21)/b15-11-
InChIKeyDPCTTZYLMZLHQE-PTNGSMBKSA-N
MW326.45 g/mol
LogP3.67
Rot. Bonds3

About (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 8003044) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID8003044
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCSc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C17H14N2OS2/c1-22-14-9-7-12(8-10-14)11-15-16(20)19(17(21)18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,21)/b15-11-
InChIKeyDPCTTZYLMZLHQE-PTNGSMBKSA-N
XLogP3.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 8003044) is (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is CSc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DPCTTZYLMZLHQE-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H14N2OS2/c1-22-14-9-7-12(8-10-14)11-15-16(20)19(17(21)18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,21)/b15-11-.
What are the key properties of (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 326.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 8003044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).