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

C15H16F2N2O2S — CID 19547128

IUPAC(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)NC1=S
InChIInChI=1S/C15H16F2N2O2S/c1-9(2)8-19-13(20)12(18-15(19)22)7-10-3-5-11(6-4-10)21-14(16)17/h3-7,9,14H,8H2,1-2H3,(H,18,22)/b12-7+
InChIKeyOPDIBHNEFAGPNL-KPKJPENVSA-N
MW326.37 g/mol
LogP3.00
Rot. Bonds5

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

(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547128) has the molecular formula C15H16F2N2O2S and a molecular weight of 326.37 g/mol. Its IUPAC name is (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547128
Molecular FormulaC15H16F2N2O2S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)NC1=S
InChIInChI=1S/C15H16F2N2O2S/c1-9(2)8-19-13(20)12(18-15(19)22)7-10-3-5-11(6-4-10)21-14(16)17/h3-7,9,14H,8H2,1-2H3,(H,18,22)/b12-7+
InChIKeyOPDIBHNEFAGPNL-KPKJPENVSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.00
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-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19581145
(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6209258
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9341847
3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3767852
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
(5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547022
(5E)-3-(2-methylpropyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547106
(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17278268
(5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510339
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 5369167
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688345
(5E)-5-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547010

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547128) is (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is CC(C)CN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)NC1=S.
What is the InChIKey of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OPDIBHNEFAGPNL-KPKJPENVSA-N. The full InChI is InChI=1S/C15H16F2N2O2S/c1-9(2)8-19-13(20)12(18-15(19)22)7-10-3-5-11(6-4-10)21-14(16)17/h3-7,9,14H,8H2,1-2H3,(H,18,22)/b12-7+.
What are the key properties of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 326.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).