(5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C20H20N2O2S — CID 1290336

IUPAC(5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(COc2ccc(/C=C3/C(=O)N(C)C(=S)N3C)cc2)c1
InChIInChI=1S/C20H20N2O2S/c1-14-5-4-6-16(11-14)13-24-17-9-7-15(8-10-17)12-18-19(23)22(3)20(25)21(18)2/h4-12H,13H2,1-3H3/b18-12-
InChIKeyUJKZMFIMAWVDDZ-PDGQHHTCSA-N
MW352.46 g/mol
LogP3.60
Rot. Bonds4

About (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 1290336) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID1290336
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(COc2ccc(/C=C3/C(=O)N(C)C(=S)N3C)cc2)c1
InChIInChI=1S/C20H20N2O2S/c1-14-5-4-6-16(11-14)13-24-17-9-7-15(8-10-17)12-18-19(23)22(3)20(25)21(18)2/h4-12H,13H2,1-3H3/b18-12-
InChIKeyUJKZMFIMAWVDDZ-PDGQHHTCSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
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

(5E)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 872368
5-{4-[(3-Fluorobenzyl)oxy]benzylidene}-3-methyl-2-thioxo-4-imidazolidinone
CID 5415547
(5Z)-5-[[4-(2-cyclohexylethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 46233607
5-{2-[(4-Fluorobenzyl)oxy]benzylidene}-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 2179287
5-[2-(Benzyloxy)benzylidene]-3-methyl-2-thioxo-4-imidazolidinone
CID 5415536
5-{2-[(3-Fluorobenzyl)oxy]benzylidene}-1,3-dimethyl-2-thioxoimidazolidin-4-one
CID 5431170
(5Z)-5-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}-3-methyl-2-thioxoimidazolidin-4-one
CID 5433603
(5Z)-5-{4-[(3-fluorobenzyl)oxy]-3-methoxybenzylidene}-3-methyl-2-thioxoimidazolidin-4-one
CID 5851045
(5Z)-5-{4-[(4-fluorobenzyl)oxy]benzylidene}-1,3-dimethyl-2-thioxoimidazolidin-4-one
CID 2179340
(5Z)-5-{4-[(4-fluorobenzyl)oxy]benzylidene}-3-methyl-2-thioxoimidazolidin-4-one
CID 5396081
5-[(3-Phenoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2854226
(5Z)-5-(4-ethoxybenzylidene)-2-thioxoimidazolidin-4-one
CID 1584945

Frequently Asked Questions

What is the IUPAC name of (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 1290336) is (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cccc(COc2ccc(/C=C3/C(=O)N(C)C(=S)N3C)cc2)c1.
What is the InChIKey of (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UJKZMFIMAWVDDZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-5-4-6-16(11-14)13-24-17-9-7-15(8-10-17)12-18-19(23)22(3)20(25)21(18)2/h4-12H,13H2,1-3H3/b18-12-.
What are the key properties of (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 352.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,3-dimethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1290336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).