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

C19H17F2N3O2S — CID 3767852

IUPAC3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN(C)c1ccc(C=C2NC(=S)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C19H17F2N3O2S/c1-23(2)13-5-3-12(4-6-13)11-16-17(25)24(19(27)22-16)14-7-9-15(10-8-14)26-18(20)21/h3-11,18H,1-2H3,(H,22,27)
InChIKeyGNUUTPCKXKIRIN-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.62
Rot. Bonds5

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

3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3767852) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID3767852
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN(C)c1ccc(C=C2NC(=S)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C19H17F2N3O2S/c1-23(2)13-5-3-12(4-6-13)11-16-17(25)24(19(27)22-16)14-7-9-15(10-8-14)26-18(20)21/h3-11,18H,1-2H3,(H,22,27)
InChIKeyGNUUTPCKXKIRIN-UHFFFAOYSA-N
XLogP3.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9341847
(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6209258
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5411597
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547128
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26492856
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
(5E)-5-benzylidene-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one
CID 37467136
methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
CID 2260280
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546578
(5E)-5-[(4-methylphenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510262
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 3767852) is 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CN(C)c1ccc(C=C2NC(=S)N(c3ccc(OC(F)F)cc3)C2=O)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GNUUTPCKXKIRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c1-23(2)13-5-3-12(4-6-13)11-16-17(25)24(19(27)22-16)14-7-9-15(10-8-14)26-18(20)21/h3-11,18H,1-2H3,(H,22,27).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 389.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3767852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).