5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one

C17H12N2O2S — CID 2836335

IUPAC5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C(C=C1NC(=S)N(c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C17H12N2O2S/c20-15(12-7-3-1-4-8-12)11-14-16(21)19(17(22)18-14)13-9-5-2-6-10-13/h1-11H,(H,18,22)
InChIKeyOMFJZCFZTVVTQS-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.67
Rot. Bonds3

About 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one

5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2836335) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2836335
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C(C=C1NC(=S)N(c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C17H12N2O2S/c20-15(12-7-3-1-4-8-12)11-14-16(21)19(17(22)18-14)13-9-5-2-6-10-13/h1-11H,(H,18,22)
InChIKeyOMFJZCFZTVVTQS-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.67
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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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
(5E)-3-phenyl-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one
CID 19546027
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546495
2-[7-ethyl-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714411
N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide
CID 90822993
4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate
CID 7431468
5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 4766570
(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6209258
(5Z)-3-(4-methylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 6434616
methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
CID 2260280
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(5Z)-3-(4-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 102366539

Frequently Asked Questions

What is the IUPAC name of 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 2836335) is 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C(C=C1NC(=S)N(c2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OMFJZCFZTVVTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-15(12-7-3-1-4-8-12)11-14-16(21)19(17(22)18-14)13-9-5-2-6-10-13/h1-11H,(H,18,22).
What are the key properties of 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 308.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2836335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).