(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

C20H21N3OS — CID 26492856

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)NC2=S)c1
InChIInChI=1S/C20H21N3OS/c1-4-14-6-5-7-17(12-14)23-19(24)18(21-20(23)25)13-15-8-10-16(11-9-15)22(2)3/h5-13H,4H2,1-3H3,(H,21,25)/b18-13+
InChIKeyNWANATBSSVGWHB-QGOAFFKASA-N
MW351.48 g/mol
LogP3.58
Rot. Bonds4

About (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 26492856) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID26492856
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)NC2=S)c1
InChIInChI=1S/C20H21N3OS/c1-4-14-6-5-7-17(12-14)23-19(24)18(21-20(23)25)13-15-8-10-16(11-9-15)22(2)3/h5-13H,4H2,1-3H3,(H,21,25)/b18-13+
InChIKeyNWANATBSSVGWHB-QGOAFFKASA-N
XLogP3.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-bromophenyl)methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26492858
(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26492959
(5E)-3-(3-ethylphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26492942
5-[(2,3-difluorophenyl)methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 72688892
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5411597
(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26492936
(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one
CID 46534735
3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 3374568
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546578
3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3767852
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
methyl 5-[(E)-[1-(3-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methylfuran-3-carboxylate
CID 27718625

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 26492856) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is CCc1cccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)NC2=S)c1.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NWANATBSSVGWHB-QGOAFFKASA-N. The full InChI is InChI=1S/C20H21N3OS/c1-4-14-6-5-7-17(12-14)23-19(24)18(21-20(23)25)13-15-8-10-16(11-9-15)22(2)3/h5-13H,4H2,1-3H3,(H,21,25)/b18-13+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 351.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 26492856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).